Pentafluorobenzoic acid
Properties
- Molecular formula
- C7HF5O2
- Molar mass
- 212.08 g/mol
- Exact mass
- 211.9897 Da
- Density
- 1.94 g/mL
- Melting point
- 101 °C
- Boiling point
- 220 °C
- logP
- 2.08Crippen estimate
- Polar surface area
- 37.3 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 1
Identifiers
CAS number
602-94-8SMILES
O=C(O)c1c(F)c(F)c(F)c(F)c1FInChIKey
YZERDTREOUSUHF-UHFFFAOYSA-NInChI
InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
5 names
- Benzoic acid, 2,3,4,5,6-pentafluoro-
- Benzoic acid, pentafluoro-
- 2,3,4,5,6-Pentafluorobenzoic acid
- Perfluorobenzoic acid
- NSC 88337
Work with Pentafluorobenzoic acid
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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
2,3,5,6-Tetrafluoro-1,4-benzenedicarboxylic acid652-36-894 % similar
Tetrafluorophthalic acid652-03-989 % similar
4-Amino-2,3,5,6-tetrafluorobenzoic acid944-43-471 % similar
2-Amino-3,4,5,6-tetrafluorobenzoic acid1765-42-068 % similar
2,3,5,6-Tetrafluorobenzoic acid652-18-664 % similar
2,3,4,5-Tetrafluoro-6-nitrobenzoic acid16583-08-757 % similar
2,3,6-Trifluorobenzoic acid2358-29-456 % similar
Decafluorobenzophenone853-39-450 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds