2,4-Difluoro-3-methylbenzoic acid

C₈H₆F₂O₂CAS 112857-68-8172.13 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic 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 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, 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

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

3,4-Difluoro-2-methylbenzoic acid157652-31-876 % similar 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 3-Chloro-2,4-difluorobenzoic acid154257-75-761 % similar 2,4-Difluoro-3-methoxybenzoic acid178974-97-561 % similar 2,3-Difluoro-4-methylbenzoic acid261763-37-560 % similar 3,4-Difluoro-2-hydroxybenzoic acid189283-51-058 % 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 Methyl 2,6-difluorobenzoate13671-00-6 1-(3,5-Difluoro-2-hydroxyphenyl)ethan-1-one140675-42-9 2,3-Difluorobenzeneacetic acid145689-41-4 4,5-Difluoro-2-methoxybenzaldehyde145742-34-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook