chempirical

2,4-Difluoro-3-methylbenzoic acid

C8H6F2O2CAS 112857-68-8172.13 g/mol

Open in Covalent MOL file
FOOHF
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
112857-68-8
SMILES
CC1=C(C=CC(=C1F)C(=O)O)F
InChIKey
OCJDCFUHHBCTFI-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F2O2/c1-4-6(9)3-2-5(7(4)10)8(11)12/h2-3H,1H3,(H,11,12)

Weigh it out

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

Work with 2,4-Difluoro-3-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

2,3,4-Trifluorobenzoic acid61079-72-969 % similar 2,4,5-Trifluoro-3-methylbenzoic acid112822-85-266 % similar 3-Fluoro-2-methylbenzoic acid699-90-163 % similar 2,3-Difluorobenzoic acid4519-39-557 % similar 3,4-Difluoro-2-methoxybenzoic acid875664-52-156 % similar 2-Methyl-3,4,6-trifluoro benzoic acid119916-22-253 % similar 2,3,6-Trifluorobenzoic acid2358-29-451 % similar 4-Amino-2,3-difluorobenzoic acid194804-85-851 % 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 2,3-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

PubChem CAS Common Chemistry NIST WebBook