2-(Trifluoromethyl)benzoic acid
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Basic information
- CAS
137938-95-5- 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 propertiesFilling in
- XLogP
- 1.3
- Topological polar surface area
- 37.3 Ų
- 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
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
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%)
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2-(trifluoromethyl)-: ACTIVE
Related reactions
53 records
Compound notes
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