[ CAS No. 16498-20-7 ] {[proInfo.proName]}

Name: 16498-20-7|6-Nitro-2,3-dihydrobenzo[b][1,4]dioxine|98%
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Quality Control of [ 16498-20-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 16498-20-7 ]

Product Details of [ 16498-20-7 ]

CAS No. :	16498-20-7	MDL No. :	MFCD00088689
Formula :	C₈H₇NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MQSGCURTKWHBRX-UHFFFAOYSA-N
M.W :	181.15	Pubchem ID :	85460
Synonyms :

Calculated chemistry of [ 16498-20-7 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.13
TPSA :	64.28 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	-0.06
Consensus Log Po/w :	1.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.54 mg/ml ; 0.00851 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	0.971 mg/ml ; 0.00536 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	2.81 mg/ml ; 0.0155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Safety of [ 16498-20-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 16498-20-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 16498-20-7 ]
Downstream synthetic route of [ 16498-20-7 ]

[ 16498-20-7 ] Synthesis Path-Upstream 1~1

1
[ 16498-20-7 ]
[ 22013-33-8 ]

Yield	Reaction Conditions	Operation in experiment
76.3%	With palladium on activated charcoal; hydrogen In tetrahydrofuran at 40 - 45℃; for 10 h; Autoclave	(3) 2L autoclave was charged with 102.0g (0.54mol) of Intermediate 2,3.7g palladium on carbon catalyst, 700 g of the of THF, warmed to 40 ~ 45 , maintaining the internal pressure of hydrogen charging 5 ~ 7atm 10h reaction, the reaction completion, said palladium-carbon catalyst was filtered off, the filtrate removal of THF, to give 62.2 g of red-brown oily liquid, namely intermediate 3, yield: 76.3percent
190 mg	With palladium on activated charcoal; hydrogen In methanol at 20℃;	Compound 27 (200mg), methanol (2OmL), and Pd/C (100mg) catalysts were put into a 5OmL of one-necked flask, and fully stirred to dissolve. And then hydrogen gas was bubbled into the reaction mixture at room temperature and reacted overnight. After, the reaction mixture wasfiltered and the filtrate was concentrated in vacuum to afford 190mg Compound 28, which was used in the next step without further purification. MS: 152 (M+H).

Reference： [1] Catalysis Science and Technology, 2016, vol. 6, # 1, p. 152 - 160
[2] Chemical Communications, 2012, vol. 48, # 64, p. 7982 - 7984
[3] Dalton Transactions, 2016, vol. 45, # 17, p. 7421 - 7426
[4] Patent: CN105859678, 2016, A, . Location in patent: Paragraph 0078; 0079
[5] Russian Chemical Bulletin, 2009, vol. 58, # 6, p. 1233 - 1240
[6] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 262,267
[7] Recueil des Travaux Chimiques des Pays-Bas, 1943, vol. 62, p. 620,621
[8] Gazzetta Chimica Italiana, 1956, vol. 86, p. 1362,1364
[9] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 262,267
[10] Yuki Gosei Kagaku Kyokaishi, 1959, vol. 17, p. 166,169[11] Chem.Abstr., 1959, p. 11280
[12] Green Chemistry, 2015, vol. 17, # 2, p. 898 - 902
[13] Patent: WO2015/51766, 2015, A1, . Location in patent: Page/Page column 55

[ 16498-20-7 ] Synthesis Path-Downstream 1~62

1
[ 493-09-4 ]
[ 16498-20-7 ]

Yield	Reaction Conditions	Operation in experiment
80%	With tert.-butylnitrite; In acetonitrile; at 20℃; for 1h;	1 mmol of 1,4-benzodioxane was added to the reaction flask, dissolved in 2 mL of acetonitrile, and 145 uL of t-butyl nitrite was added. The mixture was stirred at room temperature for 1 hour. After the reaction was completed, the organic solvent was removed by a rotary evaporator. Solvent, column chromatography gave the product nitro product, the reaction yield was 80%
76.7%	With nitric acid; In water; at 20 - 80℃; for 6h;	(2) To a 2L three flask 100g (0.74mol) benzo-dioxane, a 108.5g (1.17mol) of concentrated nitric acid (68% AR) and 75.9g of water were mixed to prepare a solution , room temperature 20 , under mechanical stirring, the solution was added dropwise equipped benzodioxan-necked flask, dropping violent exothermic, the temperature rose to 65 , precipitated brown solid finish in 1h drip, drip Bi 55 ~ 65 incubation reaction 1h, then heated to 75 ~ 80 heat stirring reaction 5h, the reaction was completed, added with vigorous stirring 400g of water was stirred, filtered, 500g cake was rinsed with water until the filtrate to pH 7, drying pale yellow 102.0 g of solid, that is, intermediate 2, yield 76.7%,
210 mg	With nitric acid; at 0℃; for 0.166667h;	Concentrated nitric acid (2.5mL) was put into a 5OmL of three-necked flask, and cooled to 0C. Then, Compound 1 (200mg) was added in portions during a period of 5 mins, and stirred for another 5 minutes. After, the reaction mixture was poured into ice water, filtered, and the filter cake was dried in vacuum to afford 210mg Compound 27, light yellow solid. MS: 182(M+H).

Reference： [1]Russian Chemical Bulletin,2009,vol. 58,p. 1233 - 1240
[2]Patent: CN108530242,2018,A .Location in patent: Paragraph 0069-0071
[3]Patent: CN105859678,2016,A .Location in patent: Paragraph 0076; 0077
[4]Justus Liebigs Annalen der Chemie,1894,vol. 280,p. 183
[5]Recueil des Travaux Chimiques des Pays-Bas,1950,vol. 69,p. 262,267
[6]Patent: WO2015/51766,2015,A1 .Location in patent: Page/Page column 55

2
[ 16498-20-7 ]
[ 57356-48-6 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid; nitric acid; acetic acid

Reference： [1]Heertjes et al. [Recueil des Travaux Chimiques des Pays-Bas, 1941, vol. 60, p. 569,574]

3
[ 16498-20-7 ]
7-nitro-2,3-dihydro-benzo[1,4]dioxin-5-sulfonic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid at 140℃;

Reference： [1]Heertjes; Revallier [Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 262,267]

4
[ 16498-20-7 ]
[ 135399-56-3 ]

Yield	Reaction Conditions	Operation in experiment
	With nitric acid

Reference： [1]Heertjes et al. [Recueil des Travaux Chimiques des Pays-Bas, 1941, vol. 60, p. 569,574]

5
[ 16498-20-7 ]
[ 22013-33-8 ]

Yield	Reaction Conditions	Operation in experiment
95%	With maghemite-palladium nanocomposite; hydrogen In ethanol; ethyl acetate at 30℃; for 0.0125h;
91%	With water at 20℃; Inert atmosphere; chemoselective reaction;
87%	With hydrogen In ethanol; water at 40℃; for 2h;	2.7. Catalytic test General procedure: To evaluate the catalytic performance of Pd/ Cu-BDC MOF- Perlite, nitoarene (1 mmol) and Pd/ Cu-BDC MOF-Perlite (0.02 g) were charged in a reaction vessel containing H 2 O: EtOH (1:1) mix- ture (8 mL). Then, the reaction mixture was stirred at 40 °C and hydrogen gas with pressure of 1 bar was purged. The reaction was monitored via TLC and upon completion of the reaction, the mix- ture was cooled and Pd/ Cu-BDC MOF-Perlite was separated. The product was achieved after evaporation of the solvent and the re- covered catalyst was washed several times with EtOH and dried in oven at 80 °C overnight. The yields of the hydrogenation reactions have been estimated via GC analysis.

84%	With phenylsilane; C₇₈H₈₈Cl₂N₄Ni In tetrahydrofuran at 60℃; for 1h; Inert atmosphere; chemoselective reaction;
76.3%	With palladium on activated charcoal; hydrogen In tetrahydrofuran at 40 - 45℃; for 10h; Autoclave;	1.3 (3) 2L autoclave was charged with 102.0g (0.54mol) of Intermediate 2,3.7g palladium on carbon catalyst, 700 g of the of THF, warmed to 40 ~ 45 , maintaining the internal pressure of hydrogen charging 5 ~ 7atm 10h reaction, the reaction completion, said palladium-carbon catalyst was filtered off, the filtrate removal of THF, to give 62.2 g of red-brown oily liquid, namely intermediate 3, yield: 76.3%
32%	With nickel; hydrazine In ethanol Heating;
	With hydrogenchloride; acetone Electrolysis;
	With ethanol; palladium Hydrogenation;
	With hydrogenchloride; iron
94 %Chromat.	With formic acid; triethylamine In tetrahydrofuran at 100℃; for 15h; Inert atmosphere; Sealed tube; chemoselective reaction;
190 mg	With palladium on activated charcoal; hydrogen In methanol at 20℃;	35.3 Step 3: Synthesis of 2,3 -dihydrobenzo[b] [1 ,4]dioxin-6-amine (Compound 28) Compound 27 (200mg), methanol (2OmL), and Pd/C (100mg) catalysts were put into a 5OmL of one-necked flask, and fully stirred to dissolve. And then hydrogen gas was bubbled into the reaction mixture at room temperature and reacted overnight. After, the reaction mixture wasfiltered and the filtrate was concentrated in vacuum to afford 190mg Compound 28, which was used in the next step without further purification. MS: 152 (M+H).

Reference： [1]Rathi, Anuj K.; Gawande, Manoj B.; Ranc, Vaclav; Pechousek, Jiri; Petr, Martin; Cepe, Klara; Varma, Rajender S.; Zboril, Radek [Catalysis science and technology, 2016, vol. 6, # 1, p. 152 - 160]
[2]Dey, Raju; Mukherjee, Nirmalya; Ahammed, Sabir; Ranu, Brindaban C. [Chemical Communications, 2012, vol. 48, # 64, p. 7982 - 7984]
[3]Koohestani, Fatemeh; Sadjadi, Samahe [Journal of Molecular Structure, 2022, vol. 1250]
[4]Vijaykumar, Gonela; Mandal, Swadhin K. [Dalton Transactions, 2016, vol. 45, # 17, p. 7421 - 7426]
[5]Current Patent Assignee: VALIANT CO., LTD. - CN105859678, 2016, A Location in patent: Paragraph 0078; 0079
[6]Location in patent: scheme or table Panchenko; Fedorova; Perevalov; Jonusauskas; Fedorov [Russian Chemical Bulletin, 2009, vol. 58, # 6, p. 1233 - 1240]
[7]Heertjes; Revallier [Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 262,267] Heertjes; Dahmen [Recueil des Travaux Chimiques des Pays-Bas, 1943, vol. 62, p. 620,621]
[8]Renzi et al. [Gazzetta Chimica Italiana, 1956, vol. 86, p. 1362,1364]
[9]Heertjes; Revallier [Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 262,267] Nishino et al. [Yuki Gosei Kagaku Kyokaishi, 1959, vol. 17, p. 166,169][Chem.Abstr., 1959, p. 11280]
[10]Jagadeesh, Rajenahally V.; Banerjee, Debasis; Arockiam, Percia Beatrice; Junge, Henrik; Junge, Kathrin; Pohl, Marga-Martina; Radnik, Jörg; Brückner, Angelika; Beller, Matthias [Green Chemistry, 2015, vol. 17, # 2, p. 898 - 902]
[11]Current Patent Assignee: BETTA PHARMACEUTICALS CO LTD - WO2015/51766, 2015, A1 Location in patent: Page/Page column 55

6
[ 493-09-4 ]
[ 57356-28-2 ]
[ 16498-20-7 ]

Reference： [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 625 - 634

7
[ 16498-20-7 ]
[ 57356-48-6 ]
[ 59820-94-9 ]
[ 59820-95-0 ]

Yield	Reaction Conditions	Operation in experiment
1: 3% 2: 7.2% 3: 83%	With nitric acid; acetic acid at 25℃; for 0.5h; Title compound not separated from byproducts;

Reference： [1]Takakis, Ioannis M.; Hadjimihalakis, Phaedon M. [Journal of Heterocyclic Chemistry, 1991, vol. 28, # 3, p. 625 - 634]

8
[ 16498-20-7 ]
[ 135399-55-2 ]
[ 135399-56-3 ]

Yield	Reaction Conditions	Operation in experiment
	With nitric acid; acetic acid 1.) 25 deg C, 30 min; Yield given. Multistep reaction. Yields of byproduct given;

Reference： [1]Takakis, Ioannis M.; Hadjimihalakis, Phaedon M. [Journal of Heterocyclic Chemistry, 1991, vol. 28, # 3, p. 625 - 634]

9
[ 16498-20-7 ]
[ 67470-95-5 ]

Yield	Reaction Conditions	Operation in experiment
	With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); sodium iodide 1.) carbon tetrachloride, 12 h, reflux, 2.) acetone, 2 h, reflux; Multistep reaction;

Reference： [1]Kashima, Choji; Tomotake, Atsushi; Omote, Yoshimori [Journal of Organic Chemistry, 1987, vol. 52, # 25, p. 5616 - 5621]

10
[ 3316-09-4 ]
[ 106-93-4 ]
[ 16498-20-7 ]

Reference： [1]Journal of Organic Chemistry,1987,vol. 52,p. 5616 - 5621

Yield	Reaction Conditions	Operation in experiment
81%	With 5-methyl-1,3 dinitropyrazole; ytterbium(III) tris(trifluoromethanesulfonate) In acetonitrile at 80℃; for 16h; Inert atmosphere;	3 Example 1: Preparation of compound I-1 General procedure: Under an argon atmosphere, naphthalpines (25.6 mg, 0.2 mmol), ytterbium trifluoromethanesulfonate (12.4 mg, 0.02 mmol), 5-methyl-1,3 dinitropyrazole (51.6 mg, 0.3 mmol) and dried acetonitrile (1.0 mL) were added to the reaction tube dried and equipped with a magnetic stirrer, and the resulting mixture was reacted at 80 °C for 16 hours. After the reaction ended, it was cooled to room temperature, the mixture was filtered with diatomaceous earth, washed with ethyl acetate, the solvent was removed by distillation under reduced pressure, and the column chromatography was separated and purified to obtain Compound I-1 (white solid, 94% yield).
	aus Verb. (I), HNO3;

Yield	Reaction Conditions	Operation in experiment
	With ethanol

Yield	Reaction Conditions	Operation in experiment
	With ethanol

14
[ 16498-20-7 ]
N,N'-bis-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-diazene N-oxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
22%	With sodium hexamethyldisilazane In tetrahydrofuran at 150℃; for 12h;

Reference： [1]Jih, Ru Hwu; Das, Asish R.; Chia, Wei Yang; Huang, Jiann-Jyh; Hsu, Ming-Hua [Organic Letters, 2005, vol. 7, # 15, p. 3211 - 3214]

15
1-ethoxy-1-(3,4-ethylenedioxyphenyl)propane [ No CAS ]
1-ethoxy-1-(4,5-ethylenedioxy-3-nitrophenyl)propane [ No CAS ]
1-ethoxy-1-(4,5-ethylenedioxy-2-nitrophenyl)propane [ No CAS ]
1-ethoxy-1-(4,5-ethylenedioxy-2,3-dinitrophenyl)propane [ No CAS ]
[ 16498-20-7 ]

Yield	Reaction Conditions	Operation in experiment
1: 78% 2: 9% 3: 3% 4: 9%	With nitric acid In acetic anhydride at -40℃; for 2h;

Reference： [1]Gazzaeva; Fedotov; Trofimova; Popova; Mochalov; Zefirov [Russian Journal of Organic Chemistry, 2006, vol. 42, # 1, p. 87 - 99]

16
[ 913178-39-9 ]
[ 913178-40-2 ]
[ 16498-20-7 ]

Yield	Reaction Conditions	Operation in experiment
1: 72% 2: 18%	With nitro acetate In acetic anhydride at -30 - -10℃; for 2h;

Reference： [1]Gazzaeva; Fedotov; Trofimova; Popova; Mochalov; Zefirov [Russian Journal of Organic Chemistry, 2006, vol. 42, # 1, p. 87 - 99]

17
[ 20625-42-7 ]
[ 108-24-7 ]
[ 732256-86-9 ]
[ 444076-41-9 ]
[ 443640-11-7 ]
[ 16498-20-7 ]

Yield	Reaction Conditions	Operation in experiment
1: 43.5% 2: 25.5% 3: 18.5% 4: 3%	With sulfuric acid; nitric acid at -50℃; for 2h;

Reference： [1]Gazzaeva; Fedotov; Trofimova; Popova; Mochalov; Zefirov [Russian Journal of Organic Chemistry, 2006, vol. 42, # 1, p. 87 - 99]

18
[ 351342-79-5 ]
5,6-ethylenedioxy-3-phenyl-2,1-benzisoxazole [ No CAS ]
4,5-ethylenedioxy-2-nitrosobenzophenone [ No CAS ]
[ 16498-20-7 ]

Yield	Reaction Conditions	Operation in experiment
1: 21% 2: 31% 3: 38%	With nitro acetate In acetic anhydride at -30 - -10℃; for 2h;
1: 38% 2: 31% 3: 21%	With sulfuric acid; nitric acid In acetic anhydride at -50 - -10℃; for 2h;

Reference： [1]Gazzaeva; Fedotov; Trofimova; Popova; Mochalov; Zefirov [Russian Journal of Organic Chemistry, 2006, vol. 42, # 1, p. 87 - 99]
[2]Gazzaeva; Fedotov; Trofimova; Popova; Mochalov; Zefirov [Russian Journal of Organic Chemistry, 2006, vol. 42, # 1, p. 87 - 99]

19
[ 93637-87-7 ]
[ 16498-20-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: sodium tetrahydridoborate / ethanol 2: 76 percent / N,N-dimethylaniline / diethyl ether / 2 h / Heating 3: 18 percent / acetyl nitrate / acetic anhydride / 2 h / -30 - -10 °C
	Multi-step reaction with 2 steps 1: sodium tetrahydridoborate / ethanol 2: 21 percent / nitric acid; H₂SO₄ / acetic anhydride / 2 h / -50 - -10 °C

20
[ 351342-79-5 ]
[ 16498-20-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 76 percent / N,N-dimethylaniline / diethyl ether / 2 h / Heating 2: 18 percent / acetyl nitrate / acetic anhydride / 2 h / -30 - -10 °C

Reference： [1]Gazzaeva; Fedotov; Trofimova; Popova; Mochalov; Zefirov [Russian Journal of Organic Chemistry, 2006, vol. 42, # 1, p. 87 - 99]

21
[ 120-80-9 ]
[ 16498-20-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: potassium hydroxide; water / 100 °C 2: glacial acetic acid; nitric acid
	Multi-step reaction with 2 steps 1: sodium carbonate / glycerol / Heating 2: nitric acid / 60 °C
	Multi-step reaction with 2 steps 1: sodium hydroxide / N,N-dimethyl-formamide / 90 °C 2: nitric acid / 0.17 h / 0 °C

Reference： [1]Vorlaender [Justus Liebigs Annalen der Chemie, 1894, vol. 280, p. 183]
[2]Panchenko; Fedorova; Perevalov; Jonusauskas; Fedorov [Russian Chemical Bulletin, 2009, vol. 58, # 6, p. 1233 - 1240]
[3]Current Patent Assignee: BETTA PHARMACEUTICALS CO LTD - WO2015/51766, 2015, A1

22
[ 16498-20-7 ]
[ 42477-07-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium; ethanol / Hydrogenation 2: acetone

Reference： [1]Renzi et al. [Gazzetta Chimica Italiana, 1956, vol. 86, p. 1362,1364]

23
[ 16498-20-7 ]
[ 42477-08-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium; ethanol / Hydrogenation 2: acetone

Reference： [1]Renzi et al. [Gazzetta Chimica Italiana, 1956, vol. 86, p. 1362,1364]

24
[ 16498-20-7 ]
[ 108515-05-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium; ethanol / Hydrogenation

Reference： [1]Renzi et al. [Gazzetta Chimica Italiana, 1956, vol. 86, p. 1362,1364]

25
[ 16498-20-7 ]
[ 100254-21-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: palladium; ethanol / Hydrogenation 2: acetone

Reference： [1]Renzi et al. [Gazzetta Chimica Italiana, 1956, vol. 86, p. 1362,1364]

26
[ 16498-20-7 ]
[ 108482-09-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium; ethanol / Hydrogenation

Reference： [1]Renzi et al. [Gazzetta Chimica Italiana, 1956, vol. 86, p. 1362,1364]

27
[ 16498-20-7 ]
[ 42477-10-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: palladium; ethanol / Hydrogenation 2: acetone

Reference： [1]Renzi et al. [Gazzetta Chimica Italiana, 1956, vol. 86, p. 1362,1364]

28
[ 16498-20-7 ]
[ 109402-92-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium; ethanol / Hydrogenation

Reference： [1]Renzi et al. [Gazzetta Chimica Italiana, 1956, vol. 86, p. 1362,1364]

29
[ 16498-20-7 ]
[ 109941-44-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium; ethanol / Hydrogenation

Reference： [1]Renzi et al. [Gazzetta Chimica Italiana, 1956, vol. 86, p. 1362,1364]

30
[ 16498-20-7 ]
[ 109840-47-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium; ethanol / Hydrogenation

Reference： [1]Renzi et al. [Gazzetta Chimica Italiana, 1956, vol. 86, p. 1362,1364]

31
[ 16498-20-7 ]
[ 109840-49-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: palladium; ethanol / Hydrogenation 2: acetone

Reference： [1]Renzi et al. [Gazzetta Chimica Italiana, 1956, vol. 86, p. 1362,1364]

32
[ 16498-20-7 ]
2-hydroxy-[1]naphthoic acid-(2,3-dihydro-benzo[1,4]dioxin-6-ylamide) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: aqueous hydrochloric acid; iron-powder 2: phosphorus (III)-chloride; toluene

Reference： [1]Nishino et al. [Yuki Gosei Kagaku Kyokaishi, 1959, vol. 17, p. 166,169][Chem.Abstr., 1959, p. 11280]

33
[ 16498-20-7 ]
[ 42477-12-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: palladium; ethanol / Hydrogenation 2: acetone

Reference： [1]Renzi et al. [Gazzetta Chimica Italiana, 1956, vol. 86, p. 1362,1364]

34
[ 16498-20-7 ]
[ 108875-52-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium; ethanol / Hydrogenation

Reference： [1]Renzi et al. [Gazzetta Chimica Italiana, 1956, vol. 86, p. 1362,1364]

35
[ 16498-20-7 ]
[ 42477-16-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: palladium; ethanol / Hydrogenation 2: acetone

Reference： [1]Renzi et al. [Gazzetta Chimica Italiana, 1956, vol. 86, p. 1362,1364]

36
[ 16498-20-7 ]
[ 42477-14-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: palladium; ethanol / Hydrogenation 2: acetone

Reference： [1]Renzi et al. [Gazzetta Chimica Italiana, 1956, vol. 86, p. 1362,1364]

37
[ 16498-20-7 ]
[ 132493-39-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium; ethanol / Hydrogenation

Reference： [1]Renzi et al. [Gazzetta Chimica Italiana, 1956, vol. 86, p. 1362,1364]

38
[ 16498-20-7 ]
[ 109840-48-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium; ethanol / Hydrogenation

Reference： [1]Renzi et al. [Gazzetta Chimica Italiana, 1956, vol. 86, p. 1362,1364]

39
[ 16498-20-7 ]
1-[N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-β-alanyl]-piperidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium; ethanol / Hydrogenation

Reference： [1]Renzi et al. [Gazzetta Chimica Italiana, 1956, vol. 86, p. 1362,1364]

40
[ 16498-20-7 ]
[ 109840-51-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium; ethanol / Hydrogenation

Reference： [1]Renzi et al. [Gazzetta Chimica Italiana, 1956, vol. 86, p. 1362,1364]

41
[ 16498-20-7 ]
5,6,7,8-Tetranitro-2,3-dihydro-benzo[1,4]dioxin [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: nitric acid 2: sulfuric acid; nitric acid

Reference： [1]Heertjes et al. [Recueil des Travaux Chimiques des Pays-Bas, 1941, vol. 60, p. 569,574]

42
[ 16498-20-7 ]
[ 1242159-40-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: nickel; hydrazine / ethanol / Heating 2: acetic acid / 1.5 h / Reflux

Reference： [1]Panchenko; Fedorova; Perevalov; Jonusauskas; Fedorov [Russian Chemical Bulletin, 2009, vol. 58, # 6, p. 1233 - 1240]

43
[ 16498-20-7 ]
[ 1242159-42-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: nickel; hydrazine / ethanol / Heating 2: acetic acid / 1.5 h / Reflux 3: hydrogenchloride; tin(II) chloride dihdyrate / ethanol; water / 1.5 h / 50 °C / Reflux

Reference： [1]Panchenko; Fedorova; Perevalov; Jonusauskas; Fedorov [Russian Chemical Bulletin, 2009, vol. 58, # 6, p. 1233 - 1240]

44
[ 16498-20-7 ]
[ 1242159-43-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: nickel; hydrazine / ethanol / Heating 2: acetic acid / 1.5 h / Reflux 3: hydrogenchloride; tin(II) chloride dihdyrate / ethanol; water / 1.5 h / 50 °C / Reflux 4: acetic acid / 1.5 h / 80 °C / Reflux

Reference： [1]Panchenko; Fedorova; Perevalov; Jonusauskas; Fedorov [Russian Chemical Bulletin, 2009, vol. 58, # 6, p. 1233 - 1240]

45
2.3-dihydro-1,4-benzodioxin-6-ylboronic acid [ No CAS ]
[ 16498-20-7 ]

Yield	Reaction Conditions	Operation in experiment
87%	With bismuth (III) nitrate pentahydrate In benzene at 70 - 80℃; for 2h; Inert atmosphere;	General procedure for ipso-nitration of aryl and heteroaryl boronic acids: General procedure: The mixture of aryl boronic acid (50 mg, 1 equiv) and bismuth (III) nitrate (2 equiv) in toluene or benzene (2 mL) was refluxed for 1.5-2 h. Reaction mixture was allowed to cool to room temperature and was filtered through Whatman filter paper. Residue was washed with ethyl acetate followed by DCM. Combined organic layers were evaporated on a rotary evaporator. Crude product was purified by silica gel column chromatography (⋕100-200) using EtOAc/hexane (1:99 to 5:95) as mobile phase.
85%	With N-Bromosuccinimide; [bis(trifluoroacetoxy)iodo]benzene; sodium nitrite In acetonitrile at 20℃; for 3h; regioselective reaction;

Reference： [1]Yadav, Rammohan R.; Vishwakarma, Ram A.; Bharate, Sandip B. [Tetrahedron Letters, 2012, vol. 53, # 44, p. 5958 - 5960,3]
[2]Chatterjee, Nachiketa; Bhatt, Divya; Goswami, Avijit [Organic and Biomolecular Chemistry, 2015, vol. 13, # 17, p. 4828 - 4832]

46
[ 16498-20-7 ]
(E)-methyl 3-((2,3-dihydrobenzo[b][1,4]dioxin-6-ylimino)methyl)-2-nitrobenzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium on activated charcoal; hydrogen / methanol / 20 °C 2: ethanol / 75 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: BETTA PHARMACEUTICALS CO LTD - WO2015/51766, 2015, A1

47
[ 16498-20-7 ]
methyl 2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2H-indazole-7-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: palladium on activated charcoal; hydrogen / methanol / 20 °C 2: ethanol / 75 °C / Inert atmosphere 3: sodium azide / N,N-dimethyl-formamide / 95 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: BETTA PHARMACEUTICALS CO LTD - WO2015/51766, 2015, A1

48
[ 16498-20-7 ]
2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2H-indazole-7-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: palladium on activated charcoal; hydrogen / methanol / 20 °C 2: ethanol / 75 °C / Inert atmosphere 3: sodium azide / N,N-dimethyl-formamide / 95 °C / Inert atmosphere 4: ammonia / methanol / 70 °C / Sealed tube

Reference： [1]Current Patent Assignee: BETTA PHARMACEUTICALS CO LTD - WO2015/51766, 2015, A1

49
[ 16498-20-7 ]
C₄₉H₄₃N₃O₁₀ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: palladium on activated charcoal; hydrogen / tetrahydrofuran / 10 h / 40 - 45 °C / 3800.26 - 5320.36 Torr / Autoclave 2: potassium <i>tert</i>-butylate; palladium diacetate; tri tert-butylphosphoniumtetrafluoroborate / toluene / 6.5 h / 105 - 110 °C / Inert atmosphere 3: tri tert-butylphosphoniumtetrafluoroborate; sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾ / toluene / 7 h / 65 - 70 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: VALIANT CO., LTD. - CN105859678, 2016, A

50
[ 16498-20-7 ]
C₄₄H₃₅N₃O₈ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: palladium on activated charcoal; hydrogen / tetrahydrofuran / 10 h / 40 - 45 °C / 3800.26 - 5320.36 Torr / Autoclave 2: potassium <i>tert</i>-butylate; palladium diacetate; tri tert-butylphosphoniumtetrafluoroborate / toluene / 6.5 h / 105 - 110 °C / Inert atmosphere 3: tri tert-butylphosphoniumtetrafluoroborate; sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾ / toluene / 7 h / 65 - 70 °C / Inert atmosphere 4: trifluoroacetic acid / 0.17 h / 21 °C

Reference： [1]Current Patent Assignee: VALIANT CO., LTD. - CN105859678, 2016, A

51
[ 16498-20-7 ]
C₆₅H₅₈N₂O₈ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: palladium on activated charcoal; hydrogen / tetrahydrofuran / 10 h / 40 - 45 °C / 3800.26 - 5320.36 Torr / Autoclave 2: tri tert-butylphosphoniumtetrafluoroborate; sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾ / toluene / 10 h / 105 - 110 °C / Inert atmosphere 3: tri tert-butylphosphoniumtetrafluoroborate; sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾ / toluene / 7 h / 105 - 110 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: VALIANT CO., LTD. - CN105859678, 2016, A

52
[ 16498-20-7 ]
C₆₉H₄₉N₃O₈ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: palladium on activated charcoal; hydrogen / tetrahydrofuran / 10 h / 40 - 45 °C / 3800.26 - 5320.36 Torr / Autoclave 2: potassium <i>tert</i>-butylate; palladium diacetate; tri tert-butylphosphoniumtetrafluoroborate / toluene / 6.5 h / 105 - 110 °C / Inert atmosphere 3: tri tert-butylphosphoniumtetrafluoroborate; sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾ / toluene / 7 h / 65 - 70 °C / Inert atmosphere 4: trifluoroacetic acid / 0.17 h / 21 °C 5: tri tert-butylphosphoniumtetrafluoroborate; sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾ / toluene / 5 h / 105 - 110 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: VALIANT CO., LTD. - CN105859678, 2016, A

53
[ 16498-20-7 ]
C₆₅H₅₈N₂O₈ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: palladium on activated charcoal; hydrogen / tetrahydrofuran / 10 h / 40 - 45 °C / 3800.26 - 5320.36 Torr / Autoclave 2: potassium <i>tert</i>-butylate; palladium diacetate; tri tert-butylphosphoniumtetrafluoroborate / toluene / 6.5 h / 105 - 110 °C / Inert atmosphere 3: potassium <i>tert</i>-butylate; palladium diacetate; tri tert-butylphosphoniumtetrafluoroborate / toluene / 5 h / 105 - 110 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: VALIANT CO., LTD. - CN105859678, 2016, A

54
[ 16498-20-7 ]
C₇₃H₇₄N₂O₈ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: palladium on activated charcoal; hydrogen / tetrahydrofuran / 10 h / 40 - 45 °C / 3800.26 - 5320.36 Torr / Autoclave 2: tri tert-butylphosphoniumtetrafluoroborate; sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾ / toluene / 10 h / 105 - 110 °C / Inert atmosphere 3: sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene / toluene / 8 h / 105 - 110 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: VALIANT CO., LTD. - CN105859678, 2016, A

55
[ 16498-20-7 ]
C₂₀H₂₃NO₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium on activated charcoal; hydrogen / tetrahydrofuran / 10 h / 40 - 45 °C / 3800.26 - 5320.36 Torr / Autoclave 2: tri tert-butylphosphoniumtetrafluoroborate; sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾ / toluene / 9 h / 105 - 110 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: VALIANT CO., LTD. - CN105859678, 2016, A

56
[ 16498-20-7 ]
C₁₈H₁₉NO₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium on activated charcoal; hydrogen / tetrahydrofuran / 10 h / 40 - 45 °C / 3800.26 - 5320.36 Torr / Autoclave 2: tri tert-butylphosphoniumtetrafluoroborate; sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾ / toluene / 9 h / 105 - 110 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: VALIANT CO., LTD. - CN105859678, 2016, A

57
[ 16498-20-7 ]
C₇₃H₇₄N₂O₈ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: palladium on activated charcoal; hydrogen / tetrahydrofuran / 10 h / 40 - 45 °C / 3800.26 - 5320.36 Torr / Autoclave 2: tri tert-butylphosphoniumtetrafluoroborate; sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾ / toluene / 9 h / 105 - 110 °C / Inert atmosphere 3: tri tert-butylphosphoniumtetrafluoroborate; sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾ / toluene / 6 h / 105 - 110 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: VALIANT CO., LTD. - CN105859678, 2016, A

58
[ 16498-20-7 ]
C₆₉H₆₆N₂O₈ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: palladium on activated charcoal; hydrogen / tetrahydrofuran / 10 h / 40 - 45 °C / 3800.26 - 5320.36 Torr / Autoclave 2: tri tert-butylphosphoniumtetrafluoroborate; sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾ / toluene / 9 h / 105 - 110 °C / Inert atmosphere 3: tri tert-butylphosphoniumtetrafluoroborate; sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾ / toluene / 6 h / 105 - 110 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: VALIANT CO., LTD. - CN105859678, 2016, A

59
[ 16498-20-7 ]
bis(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium on activated charcoal; hydrogen / tetrahydrofuran / 10 h / 40 - 45 °C / 3800.26 - 5320.36 Torr / Autoclave 2: potassium <i>tert</i>-butylate; palladium diacetate; tri tert-butylphosphoniumtetrafluoroborate / toluene / 6.5 h / 105 - 110 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: VALIANT CO., LTD. - CN105859678, 2016, A

60
[ 16498-20-7 ]
C₂₀H₂₃NO₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium on activated charcoal; hydrogen / tetrahydrofuran / 10 h / 40 - 45 °C / 3800.26 - 5320.36 Torr / Autoclave 2: tri tert-butylphosphoniumtetrafluoroborate; sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾ / toluene / 10 h / 105 - 110 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: VALIANT CO., LTD. - CN105859678, 2016, A

61
[ 369-34-6 ]
[ 107-21-1 ]
[ 16498-20-7 ]

Yield	Reaction Conditions	Operation in experiment
43%	With potassium hydroxide In dimethyl sulfoxide at 100℃; for 16h;	3.5 4.2. Typical procedure for the synthesis of 2aa General procedure: A mixture of 2-fluorobenzamide (1a, 69.5 mg, 0.5 mmol), MeOH (ca. 32.0 mg, 1.0 mmol), KOH (56.0 mg, 1.0 mmol) and DMSO (2.0 mL) in a 25 mL screw-capped thick-walled Pyrex tube was stirred at room temperature for 16 h, and then water (10 mL) was added to the reaction mixture with stirring, and the mixture was extracted with ethyl acetate three times (3 * 10 mL). The combined organic phases were dried over Na2SO4 overnight. The filtered solution was concentrated under reduced pressure, and the crude residue was purified by column chromatography on silica gel with the use of petroleum ether/ethyl acetate/trimethylamine (gradient mixture ratio from 6:1:0.05 to 2:1:0.05 in volume) to afford 2aa as a white solid in 80% yield (60.7 mg).

Reference： [1]Su, Ji; Chen, Qian; Lu, Le; Ma, Yuan; Auyoung, George Hong Lok; Hua, Ruimao [Tetrahedron, 2018, vol. 74, # 2, p. 303 - 307]

62
[ 67-56-1 ]
[ 16498-20-7 ]
[ 90609-94-2 ]

Yield	Reaction Conditions	Operation in experiment
85 %Chromat.	With platinum on carbon; potassium <i>tert</i>-butylate; hydrogen at 150℃; for 48h; Autoclave;	2.4. Typical procedures of catalytic reactions General procedure: After the reduction under a flow of H2 at 300°C for 0.5h, we carried out catalytic tests without exposing the catalyst to air as follows. Methanol (30mmol) was injected to the reduced catalyst inside the glass tube through a septum inlet, thus the catalyst was covered with a layer of methanol to restrict it from air exposure. After removal of the septum under air, amine (1mmol), solid NaOH (1mmol), n-dodecane (0.25mmol) and a magnetic stirrer bar were placed in the tube. The tube was inserted into a stainless-steel autoclave (28cm3) and purged with N2 gas. Finally, the resulting mixture was heated at 150°C and stirred under 1barN2. For the model reaction of n-octylamine, the catalyst screening, optimization of reaction conditions, kinetic studies and control reactions, the conversion of n-octylamine and yields of products were determined by GC analyses, using n-dodecane as an internal standard by applying the GC sensitivity of the isolated or commercial products. For the substrate scope study, the products were isolated by column chromatography with silica gel 60 (spherical, 60-100μm, Kanto Chemical Co., Ltd.) using hexane/ethyl acetate or ethyl acetate/methanol as the eluting solvent. The yields of the isolated amine derivatives were determined and identified by 1H and 13C NMR and GC-MS methods.
	With palladium 10% on activated carbon; potassium <i>tert</i>-butylate at 150℃; for 48h;

Reference： [1]Jamil, Md.A.R.; Touchy, Abeda S.; Rashed, Md. Nurnobi; Ting, Kah Wei; Siddiki, S.M.A. Hakim; Toyao, Takashi; Maeno, Zen; Shimizu, Ken-ichi [Journal of Catalysis, 2019, vol. 371, p. 47 - 56]
[2]Goyal, Vishakha; Gahtori, Jyoti; Narani, Anand; Gupta, Piyush; Bordoloi, Ankur; Natte, Kishore [Journal of Organic Chemistry, 2019, vol. 84, # 23, p. 15389 - 15398]

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Ghs Precautionary Statements

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Code	Phrase
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Code	Phrase
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P378
P380	Evacuate area.
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P391	Collect spillage. Hazardous to the aquatic environment
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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 16498-20-7 ] {[proInfo.proName]}

Quality Control of [ 16498-20-7 ]

Related Doc. of [ 16498-20-7 ]

Product Details of [ 16498-20-7 ]

Calculated chemistry of [ 16498-20-7 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 16498-20-7 ]

Application In Synthesis of [ 16498-20-7 ]

[ 16498-20-7 ] Synthesis Path-Upstream 1~1

[ 16498-20-7 ] Synthesis Path-Downstream 1~62

Related Functional Groups of [ 16498-20-7 ]

Nitroes

Related Parent Nucleus of [ 16498-20-7 ]

Benzodioxans

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 16498-20-7 ]

Related Parent Nucleus of
[ 16498-20-7 ]