2-Chlorobenzoic acid

C₇H₅ClO₂CAS 118-91-2156.56 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₇H₅ClO₂
Molar mass: 156.56 g/mol
Exact mass: 155.9978 Da
Density: 1.544 g/mL (at 20 °C)
Melting point: 142 °C
Boiling point: 287 °C
Water solubility: 2.09 g/L (25 °C)
logP: 2.04Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed17.1% of notifiers
H315 Causes skin irritation59.9% of notifiers
H319 Causes serious eye irritation82.9% of notifiers
H335 May cause respiratory irritation53.2% of notifiers

Aggregated from 222 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

118-91-2

SMILES

O=C(O)c1ccccc1Cl

InChIKey

IKCLCGXPQILATA-UHFFFAOYSA-N

InChI

InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)

Weigh it out

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

Names and synonyms

6 names

Benzoic acid, 2-chloro-
Benzoic acid, o-chloro-
2-CBA
o-Chlorobenzoic acid
NSC 15042
NSC 32737

Reactions

o-CHLOROBENZOIC ACID (Benzoic acid, o-chloro-)product

Work with 2-Chlorobenzoic 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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,3-Dichlorobenzoic acid50-45-371 % similar 3-Chlorosalicylic acid1829-32-969 % similar 2-Amino-3-chlorobenzoic acid6388-47-267 % similar 3-Chloro-2-methylbenzoic acid7499-08-367 % similar Phthalic acid88-99-367 % similar 2,5-Dichlorobenzoic acid50-79-366 % similar 2,5-Dichloro-1,4-benzenedicarboxylic acid13799-90-165 % similar 4,5-Dichlorophthalic acid56962-08-465 % similar

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

Same formula

Phenyl chloroformate1885-14-9 2-Chloro-5-methyl-1,4-benzoquinone19832-87-2 3-Chloro-4-hydroxybenzaldehyde2420-16-8 3-Chlorobenzoic acid535-80-8 2-Chloro-4-hydroxybenzaldehyde56962-11-9 5-Chlorosalicylaldehyde635-93-8 5-Chloro-1,3-benzodioxole7228-38-8 4-Chlorobenzoic acid74-11-3

Elsewhere

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