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[3-(Trifluoromethyl)phenyl]acetic acid

[3-(Trifluoromethyl)phenyl]acetic acid structure

CAS No:
351-35-9
Formula:
C9H7F3O2
Chemical Name:
[3-(Trifluoromethyl)phenyl]acetic acid
Synonyms:
Benzeneacetic acid,3-(trifluoromethyl)-;Acetic acid,(α,α,α-trifluoro-m-tolyl)-;3-(Trifluoromethyl)benzeneacetic acid;(m-Trifluoromethylphenyl)acetic acid;[3-(Trifluoromethyl)phenyl]acetic acid;3-Trifluoromethylbenzeneacetic acid;(α,α,α-Trifluoro-m-tolyl)acetic acid;2-[3-(Trifluoromethyl)phenyl]acetic acid
Categories:
Organic Chemistry > Organic Fluorine Compound

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Description

white to pale yellow crystalline powder

[3-(Trifluoromethyl)phenyl]acetic acid Basic Attributes

Molecular Weight：

204.15

Exact Mass：

204.15

BRN：

2213223

EC Number：

206-511-7

UNII：

FL2Q5QY24R

DSSTox ID：

DTXSID8059849

HScode：

2916399090

Characteristics

PSA：

37.3

XLogP3：

2.6

Appearance：

white to pale yellow crystalline powder

Density：

1.4±0.1 g/cm3

Melting Point：

77 °C

Boiling Point：

238C/775Torr

Flash Point：

106.1±25.9 °C

Refractive Index：

1.475

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36-37/39

Marks：

Hazard note：

Irritant

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

[3-(Trifluoromethyl)phenyl]acetic acid Use and Manufacturing

Methods of Manufacturing

A solution of [3-(trifluoromethyl)phenyl]acetonitrile (5.4 g, 0.03 mmol) and NaOH (6g, 0.15 mmol) in water was refluxed overnight. After cooling, the pH was adjusted to 2 with dilute HCI. The precipitate was filtered, washed with water and dried to give the title compound as a solid (5.2 g, 87percent). General procedure: A 100 mL reactor equipped with Teflon-coated magnetic stir bars was charged with n-Butyl alcohol (20 mL) and the catalyst (0.5 mmol). The reactor was then taken out of the glove box and pressured with carbon monoxide (1 atm). The mixture was stirred 2 h at 60 °C, cooled to ambient temperature and slowly vented. After benzyl chloride (10 mmol), NaOH (15 mL, 15percent), and TBAI (0.25 mmol) were added, the reactor was sealed and the reaction mixtures were stirred for 22 h at 60 °C under carbon monoxide (1 atm). After the reaction, the water phase was detached and washing the organic phase three times with H

Uses

Organic intermediates.

Manufacturing Info：

Benzeneacetic acid, 3-(trifluoromethyl)-: INACTIVE

Computed Properties

Molecular Weight:204.15
XLogP3:2.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:2
Exact Mass:204.03981395
Monoisotopic Mass:204.03981395
Topological Polar Surface Area:37.3
Heavy Atom Count:14
Complexity:213
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of [3-(Trifluoromethyl)phenyl]acetic acid

Description
Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
Latest News
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[3-(Trifluoromethyl)phenyl]acetic acid

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