[ CAS No. 160542-02-9 ] {[proInfo.proName]}

Name: 160542-02-9|1-Ethynyl-4-(trifluoromethoxy)benzene|98%
Brand: Ambeed
SKU: A749576
Price: 10.0 USD
Availability: InStock
Rating: 92 (30 reviews)

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type	HazMat fee for 500 gram (Estimated)
Excepted Quantity	USD 0.00
Limited Quantity	USD 15-60
Inaccessible (Haz class 6.1), Domestic	USD 80+
Inaccessible (Haz class 6.1), International	USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
Accessible (Haz class 3, 4, 5 or 8), International	USD 200+

DV 2D 3D

3d Animation Molecule Structure of 160542-02-9

Structure of 160542-02-9 * Storage: {[proInfo.prStorage]}

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 160542-02-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 160542-02-9 ]

SDS Specification

Alternatived Products of [ 160542-02-9 ]

Product Details of [ 160542-02-9 ]

CAS No. :	160542-02-9	MDL No. :	MFCD03094333
Formula :	C₉H₅F₃O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWWGGRCLMVYXPM-UHFFFAOYSA-N
M.W :	186.13	Pubchem ID :	2778494
Synonyms :

Calculated chemistry of [ 160542-02-9 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.06
TPSA :	9.23 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) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	3.91
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	3.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.0903 mg/ml ; 0.000485 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.112 mg/ml ; 0.000601 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.145 mg/ml ; 0.00078 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Safety of [ 160542-02-9 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P280-P273-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H302-H317-H319-H411	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 160542-02-9 ]

* 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 [ 160542-02-9 ]
Downstream synthetic route of [ 160542-02-9 ]

[ 160542-02-9 ] Synthesis Path-Upstream 1~6

1
[ 239104-48-4 ]
[ 160542-02-9 ]

Reference： [1] Patent: WO2008/133867, 2008, A1, . Location in patent: Page/Page column 39

2
[ 103962-05-6 ]
[ 160542-02-9 ]

Reference： [1] Patent: WO2008/133867, 2008, A1,

3
[ 407-14-7 ]
[ 160542-02-9 ]

Reference： [1] Canadian Journal of Chemistry, 1995, vol. 73, # 2, p. 191 - 203

4
[ 164171-88-4 ]
[ 160542-02-9 ]

Reference： [1] Canadian Journal of Chemistry, 1995, vol. 73, # 2, p. 191 - 203

5
[ 164171-79-3 ]
[ 160542-02-9 ]

Reference： [1] Canadian Journal of Chemistry, 1995, vol. 73, # 2, p. 191 - 203
[2] Canadian Journal of Chemistry, 1995, vol. 73, # 2, p. 191 - 203

6
[ 67-56-1 ]
[ 164171-79-3 ]
[ 160542-02-9 ]

Reference： [1] Canadian Journal of Chemistry, 1995, vol. 73, # 2, p. 191 - 203

[ 160542-02-9 ] Synthesis Path-Downstream 1~88

1
[ 128217-88-9 ]
[ 160542-02-9 ]
p-HS-C₆H₄-X (X=Br or F) [ No CAS ]
4-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-2-[4-(4-trifluoromethoxy-phenylethynyl)-benzenesulfonyl]-butyric acid <i>tert</i>-butyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 3096 - 3100

2
[ 123-75-1 ]
[ 201230-82-2 ]
[ 160542-02-9 ]
1,4-dipyrrolidin-1-yl-2-(4-trifluoromethoxy-phenyl)-butane-1,4-dione [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2007,vol. 349,p. 849 - 852

3
[ 110-89-4 ]
[ 201230-82-2 ]
[ 160542-02-9 ]
1,4-dipiperidin-1-yl-2-(4-trifluoromethoxy-phenyl)-butane-1,4-dione [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2007,vol. 349,p. 849 - 852

4
[ 160542-02-9 ]
4-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-2-[4-(4-trifluoromethoxy-phenylethynyl)-benzenesulfonyl]-butyric acid [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 3096 - 3100

5
[ 407-14-7 ]
[ 160542-02-9 ]

Reference： [1]Canadian Journal of Chemistry,1995,vol. 73,p. 191 - 203

6
[ 164171-88-4 ]
[ 160542-02-9 ]

Reference： [1]Canadian Journal of Chemistry,1995,vol. 73,p. 191 - 203

7
[ 573-57-9 ]
[ 160542-02-9 ]
C₁₉H₁₃F₃O₂ [ No CAS ]

Reference： [1]Organic Letters,2010,vol. 12,p. 304 - 306

8
C₁₅H₁₆N₂O₂ [ No CAS ]
[ 160542-02-9 ]
C₂₄H₁₉F₃N₂O₃ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 5329 - 5333

9
[ 1122-91-4 ]
[ 160542-02-9 ]
[ 1239663-78-5 ]

Yield	Reaction Conditions	Operation in experiment
65%	With triethylamine; triphenylphosphine;bis-triphenylphosphine-palladium(II) chloride; In N,N-dimethyl-formamide; at 100℃; for 12h;Inert atmosphere;	Example 9General Procedure for Alkyne Coupling to Bromobenzene The alkyne (0.5 g, 2.7 mmol), bromobenzaldehyde (0.45 g, 2.4 mmol), Pd catalyst (0.04 g, 0.06 mmol), CuI (0.02 g, 0.12 mmol), triphenyl phosphine (0.03 g, 0.12 mmol) and triethylamine (3.5 mL) were combined in 1.5 mL of anhydrous DMF. The solution was heated to 100° C. with stirring under a nitrogen atmosphere for a total of 12 h. The solution was then cooled to room temperature, filtered through Celite, and concentrated to a brown solid which was purified by normal phase column chromatography (EtOAc in hexanes) to give the diarylated acetylene (512 mg, 65percent), which was used directly without further characterization.

Reference： [1]Patent: US2010/204165,2010,A1 .Location in patent: Page/Page column 9

10
[ 160542-02-9 ]
[ 1173173-03-9 ]

Reference： [1]ACS Catalysis,2017,vol. 7,p. 3414 - 3418
[2]Green Chemistry,2011,vol. 13,p. 843 - 846

11
[ 16030-09-4 ]
[ 160542-02-9 ]
[ 1310709-96-6 ]

Reference： [1]Organometallics,2011,vol. 30,p. 3559 - 3569

12
[ 160542-02-9 ]
[ 1268398-49-7 ]
4-benzyl-5R-phenyl-3S-(E-2-(4-trifluoromethoxyphenyl)ethenyl)-morpholin-2-one [ No CAS ]

Reference： [1]Australian Journal of Chemistry,2011,vol. 64,p. 62 - 67

13
[ 160542-02-9 ]
[ 1268398-45-3 ]

Reference： [1]Australian Journal of Chemistry,2011,vol. 64,p. 62 - 67
[2]Advanced Synthesis and Catalysis,2019,vol. 361,p. 4902 - 4908

14
[ 160542-02-9 ]
[ 274-07-7 ]
C₁₅H₁₀BF₃O₃ [ No CAS ]

Reference： [1]Australian Journal of Chemistry,2011,vol. 64,p. 62 - 67

15
[ 160542-02-9 ]
tert-butyldimethyl<(3-methyl-cis-2,3-epoxycyclohexan-1-yl)oxy>silane [ No CAS ]
C₂₂H₃₁F₃O₃Si [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2011,vol. 50,p. 9965 - 9968

16
[ 14337-43-0 ]
[ 160542-02-9 ]
[ 1110771-70-4 ]

Reference： [1]ChemMedChem,2010,vol. 5,p. 1667 - 1672

17
[ 201230-82-2 ]
[ 62-53-3 ]
[ 160542-02-9 ]
[ 1352764-35-2 ]

Reference： [1]Angewandte Chemie - International Edition,2011,vol. 50,p. 11142 - 11146

18
[ 1203712-23-5 ]
[ 160542-02-9 ]
[ 1354052-11-1 ]

Reference： [1]Journal of Carbohydrate Chemistry,2011,vol. 30,p. 498 - 548

19
[ 1375087-19-6 ]
[ 160542-02-9 ]
[ 1375087-81-2 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine;copper(l) iodide; In tetrahydrofuran; at 85℃; for 18h;Inert atmosphere;	Example 1563,3-dimethyl-N-(3-[4-(trifluoromethoxy)phenyl]ethynyl}pyrazolo[1,5-a]pyrimidin-2-yl)butanamideTriethylamine (3 mL) was added to a mixture of bis(tri-t-butylphosphino)palladium (9.6 mg, 0.019 mmol; Strem), <strong>[160542-02-9]1-ethynyl-4-trifluoromethoxybenzene</strong> (0.12 mL, 0.75 mmol), CuI (3.6 mg, 0.019 mmol) and the product from Example 110B (117 mg, 0.38 mmol) in anhydrous tetrahydrofuran (3 mL).The mixture was purged with a nitrogen stream for 2 minutes, and then stirred at 85° C. for 18 hours in a sealed tube.The reaction mixture was cooled and partitioned between dichloromethane (250 mL) and 1.0 M sodium carbonate (100 mL).The combined organic extracts were dried (sodium sulfate), filtered, and concentrated under vacuum.The resulting residue was purified by reverse-phase HPLC [Waters XBridge.(TM). RP18 column, 5 mum, 30100 mm, flow rate 40 mL/minute, 20-100percent gradient of acetonitrile in buffer (0.1 M aqueous ammonium bicarbonate, adjusted to pH 10 with ammonium hydroxide)] to afford the title compound. 1H NMR (400 MHz, DMSO-d6) delta ppm 10.34 (s, 1H), 9.12 (dd, J=6.9, 1.7 Hz, 1H), 8.65 (dd, J=4.1, 1.7 Hz, 1H), 7.58-7.60 (m, 2H), 7.41-7.44 (m, 2H), 7.17 (dd, J=6.9, 4.1 Hz, 1H), 2.29 (s, 2H), 1.07 (s, 9H); MS (APCI) m/z 417 (M+H)+.

Reference： [1]Patent: US2012/122888,2012,A1 .Location in patent: Page/Page column 47

20
[ 139215-43-3 ]
[ 160542-02-9 ]
[ 1384868-82-9 ]

Reference： [1]Catalysis Communications,2012,vol. 25,p. 142 - 147

21
[ 100021-00-9 ]
[ 160542-02-9 ]
[ 1378943-37-3 ]

Yield	Reaction Conditions	Operation in experiment
58%	With copper(l) iodide; nickel(II) chloride hexahydrate; N,N,N,N,-tetramethylethylenediamine; oxygen; In tetrahydrofuran; at 20℃;	General procedure: To a THF solution of CuI (5 molpercent) and NiCl2*6H2O (5 molpercent), tetramethylethylendiamine (20 molpercent) was added. The solution was stirred 2 min at room temperature. C5-Ethynyl-nucleoside (1 eq.) and commercial alkyne (5 eq.) were added subsequently and the reaction mixture was stirred overnight at room temperature under oxygen atmosphere. After evaporation of all volatiles, the residue was purified by silica gel column chromatography (EtOAc/Petroleum ether) to yield the desired compound.

Reference： [1]European Journal of Medicinal Chemistry,2012,vol. 53,p. 220 - 228

22
[ 54576-19-1 ]
[ 160542-02-9 ]
6,7-dimethoxy-2-((4-(trifluoromethoxy)phenyl)ethynyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalene [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2012,vol. 51,p. 7821 - 7824

23
C₁₅H₁₆N₄O₂ [ No CAS ]
[ 160542-02-9 ]
[ 1399296-65-1 ]

Reference： [1]Journal of the American Chemical Society,2012,vol. 134,p. 15436 - 15442

24
C₁₃H₁₁BrN₄O [ No CAS ]
[ 160542-02-9 ]
[ 1399296-69-5 ]

Reference： [1]Journal of the American Chemical Society,2012,vol. 134,p. 15436 - 15442

25
[ 1394241-69-0 ]
[ 160542-02-9 ]
[ 1394241-63-4 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7746 - 7758

26
[ 103962-05-6 ]
[ 160542-02-9 ]