[ CAS No. 613-73-0 ] 1,2-Phenylenediacetonitrile

Cat. No.: A646792

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2D 3D

Structure of 613-73-0 * Storage: Sealed in dry,2-8°C

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Quality Control of [ 613-73-0 ]

COA NMR CNMR HPLC LC-MS

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Specification

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Product Details of [ 613-73-0 ]

CAS No. :	613-73-0	MDL No. :	MFCD00001905
Formula :	C₁₀H₈N₂	Boiling Point :	-
Linear Structure Formula :	C₆H₄(NCCH₂)₂	InChI Key :	FWPFXBANOKKNBR-UHFFFAOYSA-N
M.W :	156.18	Pubchem ID :	69180
Synonyms :

Calculated chemistry of [ 613-73-0 ] Expand+

Safety of [ 613-73-0 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	3439
Hazard Statements:	H301+H311+H331	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 613-73-0 ]

* 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.

Downstream synthetic route of [ 613-73-0 ]

[ 613-73-0 ] Synthesis Path-Downstream 1~21

1
[ 141-78-6 ]
[ 613-73-0 ]
1,3-diacetyl-2-amino-indene-1-carbonitrile [ No CAS ]

Reference： [1]Bulletin de l'Academie Polonaise des Sciences, Serie des Sciences Chimiques,1959,vol. 7,p. 229,230

2
[ 765-87-7 ]
[ 613-73-0 ]
[ 168696-53-5 ]

Reference： [1]Bulletin de la Societe Chimique de France,1946,p. 106,108

3
[ 64-17-5 ]
[ 141-52-6 ]
[ 613-73-0 ]
[ 189242-48-6 ]

Reference： [1]Journal of the Chemical Society,1908,vol. 93,p. 182

4
[ 64-17-5 ]
[ 613-73-0 ]
[ 17532-66-0 ]

Yield	Reaction Conditions	Operation in experiment
70.6%	With sulfuric acid; for 6h;Heating / reflux;	(2-Ethoxycarbonylmethyl-phenyl)-acetic acid ethyl ester (2) <strong>[613-73-0]1,2-phenylenediacetonitrile</strong> (1.0 g, 6.40 mmol) was dissolved in 5 ml ethyl alcohol and 2 ml concentrated sulfuric acid in a 25 ml round bottom flask. The mixture was stirred and heated to reflux for 6 hours. After neutralizing the reaction solution with ammonium hydroxide, the result solution was extracted with ethyl acetate (3*50 ml). The organic phase was combined and dried with Na2SO4. Concentration of the ethyl acetate afforded a yellow liquid. Running column with hexane: acetyl acetate=10:1, got yellow liquid 1.13 g (70.6%). 1H NMR (DMSO-d6): delta 1.24 (t, 6H, CH3), delta 3.7 (s, 4H, CH2CO), delta 4.16 (q, 4H, OCH2), delta 7.3 (d, 4H, Ar-H).
	With sulfuric acid; for 6h;Reflux;	1,2-Phenylenediacetonitrile (3.0 g, 2 mmol) was dissolved in ethyl alcohol (5 mL) and conc. sulfuric acid (2 mL) in a 25 mL round bottom flask. The mixture was stirred and heated to reflux for 6 h. After neutralization with ammonium hydroxide in the cold, the reaction solution was extracted with ethyl acetate (3 × 50 mL). The organic phase was combined and dried with anhydrous Na2SO4. Evaporation of ethyl acetate afforded a yellow liquid. Without further purification, the yellow liquid was diluted in toluene (100 mL) in a 250 mL round bottom flask and then to the solution was added sodium metal (0.46 g, 2 mmol). The mixture was heated to reflux for 4 h. After the reaction solution was neutralized with dilute hydrochloric acid, the resulting solution was extracted with ethyl acetate (3 × 50 mL). The organic phase was combined and dried with anhydrous Na2SO4. Concentration of ethyl acetate afforded a brown solid. To this residue was added silica gel (3 g) and ethyl acetate (30 mL), and the solvent was evaporated to afford a plug. The silica gel plug obtained was load onto a silica gel column and eluted with 10:1 hexane/acetyl acetate. Fractions containing the product (TLC) were pooled, and the solvent was evaporated to afford 1.64 g (42% over two steps) of 15 as a white solid: TLC Rf 0.72 (Hexane/EtOAc, 5:1); mp 59-61 C; 1H NMR (DMSO-d6) delta 3.64 (s, 2H, Ar-CH2CO), 4.43 (q, 2H, OCH2), 7.60 (m, 4H, Ar-H), 11.0 (br s, 1H, OH, exch).

Reference： [1]Synthetic Communications,2002,vol. 32,p. 2723 - 2732
[2]Angewandte Chemie,1990,vol. 102,p. 1473 - 1475
[3]Patent: US2009/62318,2009,A1 .Location in patent: Page/Page column 17; 18
[4]Journal of the Chemical Society,1922,vol. 121,p. 1570
[5]Journal of the Chemical Society. Perkin transactions II,1983,p. 1821 - 1826
[6]Bioorganic and Medicinal Chemistry,2012,vol. 20,p. 4217 - 4225

5
[ 7149-49-7 ]
[ 613-73-0 ]
[ 114305-04-3 ]

Reference： [1]Chemische Berichte,1956,vol. 89,p. 708,711

6
[ 613-73-0 ]
[ 431-03-8 ]
[ 19930-65-5 ]

Reference： [1]Bulletin de la Societe Chimique de France,1946,p. 106,108

7
[ 613-73-0 ]
[ 95-92-1 ]
[ 100125-49-3 ]

Reference： [1]Chemische Berichte,1910,vol. 43,p. 1362
[2]Chemische Berichte,1910,vol. 43,p. 1838
[3]Justus Liebigs Annalen der Chemie,1960,vol. 630,p. 134 - 137

8
[ 613-73-0 ]
[ 524-42-5 ]
[ 35215-32-8 ]

Reference： [1]Bulletin de la Societe Chimique de France,1946,p. 106,108

9
[ 613-73-0 ]
[ 138-89-6 ]
[ 122679-47-4 ]

Reference： [1]Chemische Berichte,1958,vol. 91,p. 1474,1478

10
[ 613-73-0 ]
[ 134-81-6 ]
4-cyano-2,3-diphenyl-[1]naphthoic acid amide [ No CAS ]

Reference： [1]Chemische Berichte,1910,vol. 43,p. 1362

11
[ 613-73-0 ]
[ 84-11-7 ]
14-cyano-benzo[b]triphenylene-9-carboxylic acid amide [ No CAS ]

Reference： [1]Chemische Berichte,1910,vol. 43,p. 1362

12
[ 613-73-0 ]
[ 552-89-6 ]
1.2-bis-[2t-(2-nitro-phenyl)-1-cyano-vinyl]-benzene [ No CAS ]

Reference： [1]Justus Liebigs Annalen der Chemie,1937,vol. 527,p. 183,186

13
[ 613-73-0 ]
[ 643-79-8 ]
[ 98366-43-9 ]
[ 93657-18-2 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1961,vol. 642,p. 108 - 121

14
[ 613-73-0 ]
[ 82-86-0 ]
[ 72851-41-3 ]

Reference： [1]Journal of the American Chemical Society,1951,vol. 73,p. 436,440

15
[ 613-73-0 ]
[ 4424-20-8 ]

Yield	Reaction Conditions	Operation in experiment
47%	With ammonia; hydrogen;Raney Nickel; In methanol; at 70℃; under 36201.3 Torr; for 48h;	A mixture of 1 ,2-phenylenediacetonitrile (2Og, 0.128mol) and Raney Nickel (2g) in 20% methanolic ammonia (120ml) and methanol (400ml) were charged with hydrogen (700 psi). The mixture was then heated at 700C for 2 days. After cooling the mixture was filtered through celite and evaporated in vacuo. The resultant crude material was purified by dry flash column chromatography (eluting with 10% MeOH in DCM and 1% triethylamine) to yield 2,3,4,5-tetrahydro-1 H-3-benzazepine as a brown oil (15A) (9g, 47%). 1H NMR (CDCI3) 8.08-7.15 (4H, m, ArH), 2.96-2.86 (8H, m, 8H) ppm.2,3,4,5-tetrahydro-1 H-3-benzazepine (15A) (18.34g, 0.124mol) was cooled to 00C and cone. H2SO4 (70ml) added. The mixture was stirred for 30mins before cone. HNO3 (4.55ml, 0.099moi) was added dropwise. The mixture was stirred for 2 hours at 00C before being poured onto ice/water (500ml). The mixture was basified with solid NaOH and organics extracted with ethyl acetate (3 x 50ml). The solvent was evaporated in vacuo to yield 7-nitro- 2,3,4, 5-tetrahydro-1 H-3-benzazepine as a brown oil (15B) (6.07g, 25%). This crude material was used directly in the next step. A small amount of material <n="41"/>was purified by flash column chromatography (eiuting with 1-10% MeOH/NH3 in DCM) for characterisation.1H NMR (CDCI3) 7.95-7.90 (2H, m, ArH), 7.25 (1 H, m, ArH), 3.0-2.9 (8H, m) ppm.LCMS [M+H]+ 193.To a stirred mixture of 7-nitro-2,3,4,5-tetrahydro-1 H-3-benzazepine (15B) (6.26g, 32.5mmoi) and triethylamine (6.5ml, 48.8mmo.) in DCM (100ml) at 0C was added benzyl chloroformate (5.6ml, 39.1 mmol). The mixture was allowed to warm to room temperature and stirred overnight. Water (80ml) was then added and after stirring for 15 mins the organic layer was separated, dried (MgSO4) and evaporated in vacuo. The resultant oil was purified by flash column chromatography (eiuting with 4:1 hexane:ethyi acetate) to yield benzyl 7-nitro-1 ,2,4,5-tetrahydro-3H-3-benzazepine-3-carboxy.ate (15C) as a white solid (5.42 g, 43%).1H NMR (CDCI3) 8.0 (2H, d, ArH), 7.4- 7.35 (6H1 m, ArH), 5.2 (2H, s, CH2), 3.65 (4H, br s, 2 x CH2), 3.0 (4H, br s, 2 x CH2) ppm. LCMS [M+H]+ 327.Zinc dust (12.67g, 13.85mmo.) was added to a mixture of benzyl 7-nitro- 1 ,2,4,5-tetrahydro-3H-3-benzazepine-3-carboxylate (15C) (4.52g, 13.85mmol) and ammonium chloride (1.48g, 27.70mmoi) in methanol (125ml). The mixture was refluxed for 2 hours until tic indicated no starting materia. was present. The mixture was cooled, filtered through celite and solvent evaporated in vacuo to yield benzyl 7-amino-1 ,2,4,5-tetrahydro-3H-3-benzazepine-3- carboxylate (15D) as an off-yellow solid (4.12, 100%). 1H NMR (DMSO-d6) 7.38 - 7.28 (5H, m, ArH), 6.75 (1 H, d, ArH), 6.32 (1 H, d, ArH)1 6.28 (1 H, dd, ArH), 5.1 (2H, s, CH2), 4.82 (2H, s, NH2), 3,45 (4H, br s, 2 x CH2), 2.64 (4H, br s, 2 x CH2) ppm. LCMS [M+H]+ 297.HBr in AcOH (50ml) was added to benzyl 7-atnino-1 ,2,4,5-tetrahydro-3H-3- benzazepine-3-carboxylate (15D) (4.12g, 0.013mol) and the mixture stirred for 3 hours at room temperature. The resultant yellow solid was washed with diethyl ether and dried to yield 2,3,4,5-tetrahydro-1 H-3-benzazepin-7-amine 2HBr salt (15E) as an off-yellow solid (4.25 g, 94%).1H NMR (DMSO-de) 8.9 (2H, br s, NH2), 7.26 (1 H, m, ArH), 7.15 (2H, m, ArH), 3.1 (4H, br s, 2 x CH2), 3.05 (4H, br s, 2 x CH2) ppm. LCMS [M+H]+ 163.2,3,4,5-Tetrahydro-i H-3-benzazepin-7-amine 2HBr salt (15E) (1 OOmg, 0.308mmol) was stirred in DCM (10ml) and 2M NaOH (2ml) was added. After stirring for I Omins the DCM layer was separated and evaporated in vacuo. The free base was re-suspended in THF (8m.) and p-toluenesuifonyl isocyanate was then added. After 2 hours stirring at room temperature, diethyl ether (~ 15ml) was added dropwise. The resultant solid was filtered, washed with small volumes of ether and dried to yield the title compound N-[(4- methylphenyl)sulfonyl]-7-([(4-methylphenyl)sulfonyl]carbamoyl}amino)- 1 ,2,4,5-tetrahydro-3H-3-benzazepine-3-carboxamide as a white solid (276 mg, 80%). <n="42"/>1H NMR (DMSO-Ci6) 10.8 (1 H1 br s, NH), 8.65 (1 H, s, NH), 8.8- 7.7 (4H, m, ArH)1 7.4- 7.32 (4H, m, ArH), 7.1- 6.95 (3H1 m, ArH), 3.35 (4H, br s, 2 x CH2), 2.65 (4H, br s, 2 x CH2), 2.36 (3H, S1 CH3), 3.34 (3H, s, CH3) ppm. LCMS [M+H]+ 557.
35%	In ethanol; dichloromethane;	2,3,4,5-Tetrahydro-1H-3-benzazepine 1,2-Phenylenediacetonitrile (7.5 g, 48 mmol) dissolved in ethanol (150 ml) was added to Raney Ni (2 g) which had been previously washed with ethanol (3*20 ml). The mixture was then hydrogenated at 50 C. at 50 psi pressure with shaking for 24 h. The reaction mixture was then cooled to room temperature and filtered through a pad of kieselguhr and washed through with ethanol (100 ml). The filtrate was evaporated in vacuo to give a brown oil which was chromatographed on silica gel (10 g), eluding with 2-10% methanol in CH2Cl2 to give the title compound as a brown oil (2.45 g, 35%). Mass spectrum (API+) Found: 148 (MH+). C10H13N requires 147.
35%	With hydrogen; nickel; In ethanol; at 50℃; under 2585.81 Torr; for 24h;	1, 2-Phenylenediacetonitrile (7.5g, 48 mmol) dissolved in ethanol (150ml) was added to Raney Ni (2g) which had been previously washed with ethanol (3x20ml). The mixture was then hydrogenated at 50C at 50psi pressure with shaking for 24h. The reaction mixture was then cooled to room temperature and filtered through a pad of kieselguhr and washed through with ethanol (100ml). The filtrate was evaporated in vacuo to give a brown oil which was chromatographed on silica gel (100g), eluting with 2-10% methanol in CH2CI2 to give the title compound as a brown oil (2.45g, 35%). Mass spectrum (API+) Found: 148 (MH+). C10H13N requires 147.

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4952 - 4964
[2]Patent: WO2008/38051,2008,A2 .Location in patent: Page/Page column 39-41
[3]Patent: US2004/171606,2004,A1
[4]Patent: WO2005/94835,2005,A1 .Location in patent: Page/Page column 21
[5]Helvetica Chimica Acta,1935,vol. 18,p. 1388,1394
[6]Journal of Medicinal Chemistry,2007,vol. 50,p. 5076 - 5089

16
[ 613-73-0 ]
[ 4424-20-8 ]
[ 42988-81-8 ]

Reference： [1]Helvetica Chimica Acta,1937,vol. 20,p. 918,924

17
[ 613-73-0 ]
3-ethyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1952,vol. 17,p. 1646,1651

18
[ 613-73-0 ]
[ 189242-48-6 ]

Reference： [1]Journal of the American Chemical Society,1998,vol. 120,p. 4244 - 4245
[2]Journal of the Chemical Society,1908,vol. 93,p. 182

19
[ 613-73-0 ]
[ 7500-53-0 ]

Yield	Reaction Conditions	Operation in experiment
56%	With hydrogenchloride; water;Reflux;	Example No.3. Synthesis of 2,2'-(l,2-phenylene)diacetic acid.[0055] The above dinitrile was dissolved in 50 mL concentrated HC1 and refluxed for 3 h. Water (30 mL) was added and the reaction heated overnight, then cooled and washed with ether. The organic layer was extracted twice with sodium carbonate. Combined aqueous layers were acidified and extracted with ether, which was dried (MgSO4), filtered and concentrated. The diacid was obtained as a pale yellow solid in 56% yield: mp 123 - 125 C; 1H NMR (250 MHz, DMSO-D6) 5 3.58 (s, 4H), 7.20 (s, 4H), 12.34 (br s, 2H); 13C NMR (63 MHz, DMSO-D6) 37.1 (2C), 126.8 (2C), 130.6 (2C), 134.1 (2C), 172.4 (2C).
	With sulfuric acid; water; for 2h;Heating / reflux;	Example 1; Preparation of 1,2-Phenylenediacetic acid (compound 2); In a round-bottomed flask, fitted with a reflux condenser, 10 g of phenylenediacetonitrile and 180 g of 50% sulphuric acid were refluxed for 2 h. The reaction mixture was cooled on ice to yield (2) as white crystals. Yield 11.4 g. This compound was used without further purification.

Reference： [1]Patent: WO2011/41349,2011,A1 .Location in patent: Page/Page column 19-20
[2]Chemische Berichte,1884,vol. 17,p. 447
[3]Journal of the Chemical Society,1923,vol. 123,p. 2075
[4]Chemische Berichte,1916,vol. 49,p. 2653
[5]Molecular Crystals and Liquid Crystals (1969-1991),1986,vol. 137,p. 29 - 36
[6]Journal of the Chemical Society,1908,vol. 93,p. 182
[7]Patent: US7034055,2006,B1 .Location in patent: Page/Page column 24-25

20
[ 613-73-0 ]
[ 7500-54-1 ]

Reference： [1]Journal of the Chemical Society,1908,vol. 93,p. 182

21
[ 613-73-0 ]
[ 100255-99-0 ]

Reference： [1]Chemische Berichte,1955,vol. 88,p. 1956,1960

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Technical Information

• Benzylic Oxidation • Birch Reduction • Blaise Reaction • Blanc Chloromethylation • Catalytic Hydrogenation • Complex Metal Hydride Reductions • Friedel-Crafts Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Reactions of Benzene and Substituted Benzenes • Ritter Reaction • Thorpe-Ziegler Reaction • Vilsmeier-Haack Reaction

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P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.49
TPSA :	47.58 Å²

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) :	-6.38 cm/s

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	1.67

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

Log S (ESOL) :	-1.82
Solubility :	2.36 mg/ml ; 0.0151 mol/l
Class :	Very soluble
Log S (Ali) :	-1.83
Solubility :	2.33 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0674 mg/ml ; 0.000432 mol/l
Class :	Soluble

[ CAS No. 613-73-0 ] 1,2-Phenylenediacetonitrile

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Product Details of [ 613-73-0 ]

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[ 613-73-0 ] Synthesis Path-Downstream 1~21

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PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Physical hazards
Code	Phrase
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

[ CAS No. 613-73-0 ] 1,2-Phenylenediacetonitrile

Quality Control of [ 613-73-0 ]

Related Doc. of [ 613-73-0 ]

Product Details of [ 613-73-0 ]

Calculated chemistry of [ 613-73-0 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 613-73-0 ]

Application In Synthesis of [ 613-73-0 ]

[ 613-73-0 ] Synthesis Path-Downstream 1~21

Technical Information

Related Functional Groups of [ 613-73-0 ]

Aryls

Nitriles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 613-73-0 ]