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C10H7F3O4CAS 322-79-2248.16 g/mol

Open in Covalent MOL file
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Alkyl halideCarboxylic acidEster

Properties

Molecular formula
C10H7F3O4
Molar mass
248.16 g/mol
Exact mass
248.0296 Da
Melting point
121 °C
logP
2.33Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
322-79-2
SMILES
CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
InChIKey
RMWVZGDJPAKBDE-UHFFFAOYSA-N
InChI
InChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)

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Names and synonyms

7 names
  • Benzoic acid, 2-(acetyloxy)-4-(trifluoromethyl)-
  • 2,4-Cresotic acid, α,α,α-trifluoro-, acetate
  • 2-(Acetyloxy)-4-(trifluoromethyl)benzoic acid
  • UR 1501
  • 2-Acetoxy-4-(trifluoromethyl)benzoic acid
  • Disgren
  • 2-Carboxy-5-(trifluoromethyl)phenyl acetate

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Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Aspirin50-78-257 % similar 2-Fluoro-4-(trifluoromethyl)benzoic acid115029-24-856 % similar 2-Hydroxy-4-(trifluoromethyl)benzoic acid328-90-556 % similar 2-Amino-4-(trifluoromethyl)benzoic acid402-13-156 % similar 2-Methyl-5-(trifluoromethyl)benzoic acid13055-63-555 % similar 2-Bromo-4-(trifluoromethyl)benzoic acid328-89-255 % similar 2,5-Bis(trifluoromethyl)benzoic acid42580-42-753 % similar 2-Fluoro-5-(trifluoromethyl)benzoic acid115029-23-752 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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