2-(Trifluoromethyl)benzoic acid

HCID 9899CAS 137938-95-5

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1ccccc1C(F)(F)F
InChIKey: FBRJYBGLCHWYOE-UHFFFAOYSA-N
Molecular formula: C8H5F3O2
Average molar mass: 190.12 g/mol
Monoisotopic mass: 190.02416406

Overview

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.

Names & identifiers

Preferred name: 2-(Trifluoromethyl)benzoic acid
IUPAC: 2-(trifluoromethyl)benzoic acid
English name: (trifluoromethyl)benzoic acid
Molecular formula: C8H5F3O2
Molecular weight: 190.1193096

Names & synonyms

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

Show more names

(trifluoromethyl)benzoic acid

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 200

Physicochemical properties

CAS DataBase Reference: 71990 · 71990-01-7(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Regulatory Information · 4 items

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Council Directive (EEC) No 414/1991 (Repealed by Reg.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%)