3-Chloro-2,6-difluorobenzoic acid

C₇H₃ClF₂O₂CAS 225104-76-7192.55 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
logP: 2.32Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

225104-76-7

SMILES

C1=CC(=C(C(=C1F)C(=O)O)F)Cl

InChIKey

APQTVWJSXBBNEI-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 3-Chloro-2,6-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

2,3,6-Trifluorobenzoic acid2358-29-471 % similar 2,6-Dichloro-3-fluorobenzoic acid178813-78-066 % similar 2-Chloro-6-fluorobenzoic acid434-75-365 % similar 3,6-Difluorophthalic acid651-97-863 % similar 3-Chloro-2-fluoro-6-(trifluoromethyl)benzoic acid186517-41-963 % similar 3-Chloro-2,6-difluorobenzoyl chloride261762-43-063 % similar 3-Amino-2,6-difluorobenzoic acid83141-11-163 % similar 3'-Chloro-2',6'-difluoroacetophenone177942-50-661 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Chloro-4,5-difluorobenzoic acid110877-64-0 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 2-Chloro-3,6-difluorobenzoic acid287172-74-1 5-Chloro-2,2-difluoro-1,3-benzodioxole72769-08-5

Elsewhere

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