C1=CC(=CC(=C1)C(F)(F)F)C(=O)O
CAS: 454-92-2
Name: 3-(trifluoromethyl)benzoic acid
SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=O)O

Molecular Processing

Molecular formula
C8H5F3O2
Molecular weight
190.12
Exact mass
190.0242
XLogP
2.4
TPSA
37.3
H-bond donors
1
H-bond acceptors
1
Rotatable bonds
1
Heavy atoms
13
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.125
Molar refractivity
38.4

Supplementary Information

InChIKey: FQXQBFUUVCDIRK-UHFFFAOYSA-N
Synonyme
3-(Trifluoromethyl)benzoic acid454-92-2Benzoic acid, 3-(trifluoromethyl)-3-TRIFLUOROMETHYLBENZOIC ACIDalpha,alpha,alpha-Trifluoro-m-toluic acidm-(Trifluoromethyl)benzoic acid3-TrifluoromethylbenzoateDTXSID20414603-TFMBANSC-43025930H336M90DTXCID0021460CHEBI:60695m-Toluic acid, alpha,alpha,alpha-trifluoro-RefChem:496375meta-trifluoromethylbenzoate3-TFM207-230-23-(trifluoromethyl)benzoatem-Trifluoromethylbenzoic acid3-Carboxybenzotrifluoride3-Trifluoromethyl-benzoic acidMFCD00002519m-(trifluoroformyl)benzoic acid.alpha.,.alpha.,.alpha.-Trifluoro-m-toluic acidm-Toluic acid, .alpha.,.alpha.,.alpha.-trifluoro-m-CARBOXYBENZOTRIFLUORIDEflurtamone TP2UNII-930H336M90EINECS 207-230-2
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