2-Chloro-4,5-difluorobenzoic acid

C₇H₃ClF₂O₂CAS 110877-64-0192.55 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₇H₃ClF₂O₂
Molar mass: 192.55 g/mol
Exact mass: 191.9790 Da
Melting point: 86–88 °C
logP: 2.32Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowedAcute toxicity, oral
H312 Harmful in contact with skinAcute toxicity, dermal
H317 May cause an allergic skin reactionSensitization, Skin
H318 Causes serious eye damageSerious eye damage/eye irritation

Harmonised EU classification (CLP Annex VI, index 602-081-00-3), via PubChem.

Precautionary statements

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, P501

Identifiers

CAS number

110877-64-0

SMILES

O=C(O)c1cc(F)c(F)cc1Cl

InChIKey

CGFMLBSNHNWJAW-UHFFFAOYSA-N

InChI

InChI=1S/C7H3ClF2O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(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-chloro-4,5-difluoro-

Work with 2-Chloro-4,5-difluorobenzoic 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-Dichloro-5-fluorobenzoic acid86522-89-683 % similar 4-Bromo-2-chloro-5-fluorobenzoic acid177480-81-873 % similar 2,5-Dichloro-1,4-benzenedicarboxylic acid13799-90-170 % similar 4,5-Difluorophthalic acid18959-31-470 % similar 2,4,5-Trifluorobenzoic acid446-17-366 % similar 2-Chloro-4-fluoro-5-nitrobenzoic acid114776-15-763 % similar 4,5-Difluoro-2-iodobenzoic acid130137-05-259 % similar 2-Amino-4,5-difluorobenzoic acid83506-93-859 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Chloro-2,4-difluorobenzoic acid130025-33-1 4-Chloro-2,5-difluorobenzoic acid132794-07-1 4-Chloro-2,3-difluorobenzoic acid150444-94-3 3-Chloro-4,5-difluorobenzoic acid150444-95-4 3-Chloro-2,4-difluorobenzoic acid154257-75-7 3-Chloro-2,6-difluorobenzoic acid225104-76-7 2-Chloro-3,6-difluorobenzoic acid287172-74-1 5-Chloro-2,2-difluoro-1,3-benzodioxole72769-08-5

Elsewhere

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