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4′-(Trifluoromethyl)[1,1′-biphenyl]-2-carboxylic acid

4′-(Trifluoromethyl)[1,1′-biphenyl]-2-carboxylic acid structure

CAS No:
84392-17-6
Formula:
C14H9F3O2
Chemical Name:
4′-(Trifluoromethyl)[1,1′-biphenyl]-2-carboxylic acid
Synonyms:
[1,1′-Biphenyl]-2-carboxylic acid,4′-(trifluoromethyl)-;4′-(Trifluoromethyl)[1,1′-biphenyl]-2-carboxylic acid;4′-(Trifluoromethyl)-2-biphenylcarboxylic acid;Xenalipin;BW 207U;2-(4-Trifluoromethylphenyl)benzoic acid;252361-15-2
Categories:
Inorganic Chemistry > Inorganic Salts

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Description

White solid

4′-(Trifluoromethyl)[1,1′-biphenyl]-2-carboxylic acid Basic Attributes

Molecular Weight：

266.21500

Exact Mass：

266.22

UNII：

28W00I603X

DSSTox ID：

DTXSID0046565

HScode：

2916399090

Characteristics

PSA：

37.30000

XLogP3：

3.8

Density：

1.326 g/cm3

Melting Point：

170 °C

Boiling Point：

335.8ºC at 760 mmHg

Flash Point：

156.9ºC

Refractive Index：

1.538

Storage Conditions：

Room temperature.

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S26-S36

Marks：

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 7 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

4'-trifluoromethyl-2-biphenylcarboxylic acid

4′-(Trifluoromethyl)[1,1′-biphenyl]-2-carboxylic acid Use and Manufacturing

Methods of Manufacturing

2-Iodobenzoic acid (100 gm, 0.4032 moles) , 4-(Trifluoromethyl)phenyl boronic acid (99.55 gm, 0.524 moles), sodium carbonate (164 gm, 1.55 moles) and 20 percent palladium hydroxide on carbon (15 gm) in water (3.0 L) was heated to 80-90°C for 6 hrs. The progress of the reaction was monitored by HPLC. After completion of the reaction the reaction mass was cooled 70-80°C and filtered through hyflow bed. The filtrate was cooled to room temperature and the pH was adjusted to 1-2 with hydrochloric acid. The precipitated solid was filtered and washed with 1.0 L water. The solid was dissolved in 376 ml ethanol at 60-70°C and charcolised. The solution was filtered through hyflow bed at 60°C and washed with 180 mL hot ethanol. Water (1.086 L ) was added to the filtrate at 50 -60°C and the precipitated solid was cooled to room temperature. The solid was filtered and dried in air oven for 12 hrs at 60°C to afford 80 gm of 4'- (Trifluoromethyl)biphenyl-2-carboxylic acid as a white solid (Yield 74.55 percent, HPLC purity 99.98 percent).8.To a stirred solution of 1.33 g (5.00 mmol) of [326.2] 0.455 g (5.00 mmol) of [326.3] 0.750 g (5.0 mmol) of HOBt and 0.5 mL (3.6 mmol) of triethylamine in 10 mL of dichloromethane at room temperature under argon, was added 1.0 g (5.25 mmol) of EDAC, portion-wise, over 3 min. After 16 h, the reaction mixture was diluted with ethyl acetate, washed once with saturated sodium bicarbonate solution, once with brine and once with 10% citric acid solution, dried (MgSO4) and evaporated. Purification by flash chromatography on silica gel (5 x 15 cm column, ethyl acetate) provided title compound as a white solid, mp 146-148C, 1.23 g, 72% yield.

Uses

Hypolipidemic.

Computed Properties

Molecular Weight:266.21
XLogP3:3.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:2
Exact Mass:266.05546401
Monoisotopic Mass:266.05546401
Topological Polar Surface Area:37.3
Heavy Atom Count:19
Complexity:319
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Phthalic anhydride

1-Chloro-4-(trifluoromethyl)benzene

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Guide of 4′-(Trifluoromethyl)[1,1′-biphenyl]-2-carboxylic acid

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
Material
Recommended Suppliers
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4′-(Trifluoromethyl)[1,1′-biphenyl]-2-carboxylic acid

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