2-(Trifluoromethyl)benzoic acid

HCID 9899CAS 137938-95-5

基本情報

標準SMILES: O=C(O)c1ccccc1C(F)(F)F
InChIKey: FBRJYBGLCHWYOE-UHFFFAOYSA-N
分子式: C8H5F3O2
平均分子量: 190.12 g/mol
単同位体質量: 190.02416406

概要

2-(trifluoromethyl)benzoic acid is a benzoic acid carrying a trifluoromethyl substituent at the 2-position. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.

名称と識別子

優先名称: 2-(Trifluoromethyl)benzoic acid
IUPAC: 2-(trifluoromethyl)benzoic acid
英語名: (trifluoromethyl)benzoic acid
分子式: C8H5F3O2
分子量: 190.1193096

名称と別名

2-(Trifluoromethyl)benzoic acid433-97-62-Trifluoromethylbenzoic acidalpha,alpha,alpha-Trifluoro-o-toluic acido-Trifluoromethylbenzoic acidBenzoic acid, 2-(trifluoromethyl)-2-TFMBA0R1CK7MZUACHEBI:60694NSC-88326DTXSID90870537RefChem:462548

名称をさらに表示

(trifluoromethyl)benzoic acid

ortho-trifluormethylbenzoic acidDTXCID10818254207-093-9MFCD00002476o-(trifluoromethyl)benzoic acido-CARBOXYBENZOTRIFLUORIDEtrifluoromethylbenzoic acid2-trifluoromethyl benzoic acid

データベース識別子

CAS: 137938-95-5、433-97-6、71990-01-7
PubChem CID: 9899
DTXSID: DTXSID90870537
ChEBI: CHEBI:60694
UNII: 0R1CK7MZUA
EC Number: 207-093-9、276-274-2
Nikkaji: J141.645F

物性

構造計算による物性

XLogP: 1.3
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 200

物理化学的性質

CAS データベース: 71990 · 71990-01-7(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 77 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 4 件

Chemical: Benzoic acid, 2-(trifluoromethyl)-

Council Directive (EEC) No 414/1991 (Repealed by Reg. EC No 1107/2009 (amended))

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

2-Trifluoromethylbenzoic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)