chempirical

2,3,4,5-Tetrafluorobenzoic acid

C7H2F4O2CAS 1201-31-6194.08 g/mol

Open in Covalent MOL file
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Aryl halideCarboxylic acid

Properties

Molecular formula
C7H2F4O2
Molar mass
194.08 g/mol
Exact mass
193.9991 Da
Melting point
86 °C
Boiling point
135–137 °C (at 23 Torr)
logP
1.94Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
1201-31-6
SMILES
O=C(O)c1cc(F)c(F)c(F)c1F
InChIKey
SFKRXQKJTIYUAG-UHFFFAOYSA-N
InChI
InChI=1S/C7H2F4O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • Benzoic acid, 2,3,4,5-tetrafluoro-
  • 3,4,5,6-Tetrafluorobenzoic acid
  • NSC 168728

Work with 2,3,4,5-Tetrafluorobenzoic 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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Hydroxy-2,4,5-trifluorobenzoic acid116751-24-771 % similar 3-Chloro-2,4,5-trifluorobenzoic acid101513-77-369 % similar 3-Bromo-2,4,5-trifluorobenzoic acid104222-42-669 % similar 2,4,5-Trifluoro-3-methylbenzoic acid112822-85-269 % similar 3-Amino-2,4,5-trifluorobenzoic acid119385-80-769 % similar 2,3,4-Trifluorobenzoic acid61079-72-967 % similar 3-Methoxy-2,4,5-trifluorobenzoic acid11281-65-563 % similar 2,4,5-Trifluoro-3-methoxybenzoic acid112811-65-163 % similar

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

Same formula

2,3,5,6-Tetrafluorobenzoic acid652-18-6

Elsewhere

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