2,5-Difluoro-4-methylbenzoic acid

C₈H₆F₂O₂CAS 103877-80-1172.13 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
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 4 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

103877-80-1

SMILES

Cc1cc(F)c(C(=O)O)cc1F

InChIKey

PWWMQUUDAAWEBK-UHFFFAOYSA-N

InChI

InChI=1S/C8H6F2O2/c1-4-2-7(10)5(8(11)12)3-6(4)9/h2-3H,1H3,(H,11,12)

Weigh it out

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

Names and synonyms

1 names

Benzoic acid, 2,5-difluoro-4-methyl-

Work with 2,5-Difluoro-4-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-Difluoro-5-methylbenzoic acid367954-99-286 % similar 4,5-Difluoro-2-methylbenzoic acid183237-86-777 % similar 2,4,5-Trifluorobenzoic acid446-17-369 % similar 4-Bromo-2-fluoro-5-methylbenzoic acid415965-24-166 % similar 4,5-Difluorophthalic acid18959-31-462 % similar 4-Chloro-2,5-difluorobenzoic acid132794-07-159 % similar 4-Bromo-2,5-difluorobenzoic acid28314-82-159 % similar 4,5-Difluoro-2-iodobenzoic acid130137-05-258 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,5-Difluoro-2-methylbenzoic acid1003710-06-2 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 4,5-Difluoro-2-methoxybenzaldehyde145742-34-3

Elsewhere

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