4,5-Difluoro-2-methylbenzoic acid

C₈H₆F₂O₂CAS 183237-86-7172.13 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 swallowed25% of notifiers
H315 Causes skin irritation87.5% of notifiers
H319 Causes serious eye irritation87.5% of notifiers
H335 May cause respiratory irritation87.5% of notifiers

Aggregated from 8 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

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

4,5-Difluorophthalic acid18959-31-470 % similar 2,5-Dimethylterephthalic acid6051-66-770 % similar 4,6-Dimethylisophthalic acid2790-09-268 % similar 2,4-Difluoro-5-methylbenzoic acid367954-99-266 % similar 2,4,5-Trifluorobenzoic acid446-17-366 % similar 2,4,5-Trimethylbenzoic acid528-90-566 % similar 4,5-Difluoro-2-iodobenzoic acid130137-05-265 % similar 2-Amino-4,5-difluorobenzoic acid83506-93-859 % 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 Methyl 2,6-difluorobenzoate13671-00-6 1-(3,5-Difluoro-2-hydroxyphenyl)ethan-1-one140675-42-9 2,3-Difluorobenzeneacetic acid145689-41-4

Elsewhere

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