chempirical

3,5-Difluoro-2-methylbenzoic acid

C8H6F2O2CAS 1003710-06-2172.13 g/mol

Open in Covalent MOL file
FFOOH
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
1003710-06-2
SMILES
CC1=C(C=C(C=C1F)F)C(=O)O
InChIKey
PTGLKDIYYKDEQX-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F2O2/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-3H,1H3,(H,11,12)

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

Work with 3,5-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-Amino-3,5-difluorobenzoic acid126674-78-061 % similar 5-Fluoro-2-methyl-3-nitrobenzoic acid850462-64-560 % similar 3-Fluoro-2-methylbenzoic acid699-90-158 % similar 2,4,6-Trifluorobenzoic acid28314-80-958 % similar 2,4-Difluorobenzoic acid1583-58-057 % similar 2,5-Difluorobenzoic acid2991-28-857 % similar 2,4,5-Trifluoro-3-methylbenzoic acid112822-85-257 % similar 5-Fluoro-2-methylbenzoic acid33184-16-654 % similar

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

Same formula

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 4,5-Difluoro-2-methylbenzoic acid183237-86-7 Methyl 3,4-difluorobenzoate369-25-5 (3,4-Difluorophenyl)acetic acid658-93-5

Elsewhere

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