Basic information
- CAS
4855-05-4- Standard SMILES
O=C(O)c1cccc(NC(=O)C(F)(F)F)c1- InChIKey
OWVHKHGMKQTLGA-UHFFFAOYSA-N- Molecular formula
- C9H6F3NO3
- Average molar mass
- 233.14 g/mol
- Monoisotopic mass
- 233.02997771
Names & identifiers
- Preferred name
- 3-[(Trifluoroacetyl)amino]benzoic acid
- IUPAC
- 3-[(2,2,2-trifluoroacetyl)amino]benzoic acid
Names & synonyms
4855-05-43-[(trifluoroacetyl)amino]benzoic acid3-(trifluoroacetamido)benzoic acid3-(2,2,2-TRIFLUOROACETAMIDO)BENZOIC ACIDNSC139079Benzoicacid, 3-[(2,2,2-trifluoroacetyl)amino]-SCHEMBL712088DTXSID50300805AKOS000299474NSC-139079Benzoic acid, 3-(trifluoroacetylamino)-DS-010475
Show more names
3-(2,2,2-Trifluoro-acetylamino)-benzoic acidEN300-1001749
Database identifiers
- CAS
4855-05-4- PubChem CID
- 283840
- DTXSID
DTXSID50300805- EC Number
- 180-916-6
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 290
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
9 records
Compound notes
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