4-Chloro-3-fluorobenzoic acid

C₇H₄ClFO₂CAS 403-17-8174.56 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₇H₄ClFO₂
Molar mass: 174.56 g/mol
Exact mass: 173.9884 Da
logP: 2.18Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed22.2% of notifiers
H312 Harmful in contact with skin22.2% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled22.2% of notifiers
H335 May cause respiratory irritation88.9% of notifiers

Aggregated from 9 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

403-17-8

SMILES

O=C(O)c1ccc(Cl)c(F)c1

InChIKey

QPIBHIXKUQKNFP-UHFFFAOYSA-N

InChI

InChI=1S/C7H4ClFO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 4-chloro-3-fluoro-
3-Fluoro-4-chlorobenzoic acid

Work with 4-Chloro-3-fluorobenzoic 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-Difluorobenzoic acid455-86-768 % similar 3,4-Dichlorobenzoic acid51-44-568 % similar 3-Chloro-4,5-difluorobenzoic acid150444-95-463 % similar 4-Chloro-3-hydroxybenzoic acid34113-69-462 % similar 3-Fluoro-4-hydroxybenzoic acid350-29-862 % similar 4'-Chloro-3'-fluoroacetophenone151945-84-560 % similar 4-Bromo-3-fluorobenzoic acid153556-42-460 % similar 3-Amino-4-chlorobenzoic acid2840-28-060 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-3-fluorobenzoic acid102940-86-3 3-Chloro-2-fluorobenzoic acid161957-55-7 2-Chloro-5-fluorobenzoic acid2252-50-8 2-Chloro-4-fluorobenzoic acid2252-51-9 3-Chloro-5-fluorobenzoic acid25026-64-6 4-Fluorophenyl chloroformate38377-38-7 5-Chloro-2-fluorobenzoic acid394-30-9 3-Chloro-4-fluorobenzoic acid403-16-7

Elsewhere

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