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
Hazards
Danger
- H301 Toxic if swallowed67.2% of notifiers
- H302 Harmful if swallowed19% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H335 May cause respiratory irritation98.3% of notifiers
Aggregated from 58 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
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
Tetrafluoroisophthalic acid1551-39-995 % similar
2,3,5,6-Tetrafluoro-1,4-benzenedicarboxylic acid652-36-894 % similar
Tetrafluorophthalic acid652-03-989 % similar
Tetrafluoro-4-hydroxybenzoic acid652-34-674 % similar
3-Chloro-2,4,5,6-tetrafluorobenzoic acid5360-81-672 % similar
2,3,5,6-Tetrafluoro-4-methylbenzoic acid652-32-471 % similar
4-Amino-2,3,5,6-tetrafluorobenzoic acid944-43-471 % similar
2-Amino-3,4,5,6-tetrafluorobenzoic acid1765-42-068 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.