chempirical

4,5-Difluoro-2-methylbenzoic acid

C8H6F2O2CAS 183237-86-7172.13 g/mol

Open in Covalent MOL file
FFOHO
Aryl halideCarboxylic acid

Properties

Molecular formula
C8H6F2O2
Molar mass
172.13 g/mol
Exact mass
172.0336 Da
logP
1.97Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
183237-86-7
SMILES
Cc1cc(F)c(F)cc1C(=O)O
InChIKey
LDMHYYGJZWDBQL-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F2O2/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)

Weigh it out

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

Names and synonyms

2 names
  • Benzoic acid, 4,5-difluoro-2-methyl-
  • 3,4-Difluoro-6-methylbenzoic acid

Work with 4,5-Difluoro-2-methylbenzoic 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

2,4,5-Trifluorobenzoic acid446-17-366 % similar 2,4,5-Trimethylbenzoic acid528-90-566 % similar 5-Fluoro-2-methylbenzoic acid33184-16-659 % similar 2-Chloro-4,5-difluorobenzoic acid110877-64-058 % similar 2,4,5-Trifluoro-3-methylbenzoic acid112822-85-257 % similar 2,3,4,5-Tetrafluorobenzoic acid1201-31-655 % similar 3-Fluoro-4-methylbenzoic acid350-28-754 % similar 4-Fluoro-3-methylbenzoic acid403-15-654 % similar

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

Same formula

3,5-Difluoro-2-methylbenzoic acid1003710-06-2 2,5-Difluoro-4-methylbenzoic acid103877-80-1 3,5-Difluorophenylacetic acid105184-38-1 Methyl 2,4-difluorobenzoate106614-28-2 2,4-Difluoro-3-methylbenzoic acid112857-68-8 2,3-Difluorobenzeneacetic acid145689-41-4 Methyl 3,4-difluorobenzoate369-25-5 (3,4-Difluorophenyl)acetic acid658-93-5

Elsewhere

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