4-Chlorobenzoic acid

C₇H₅ClO₂CAS 74-11-3156.56 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: 1.5 g/mL
Melting point: 243 °C
Boiling point: 275 °C
pKa: 3.98
Flash point: 238 °C (closed cup)
Water solubility: 77 mg/L (25 °C)
logP: 2.04Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed20.7% of notifiers
H302 Harmful if swallowed52.9% of notifiers
H315 Causes skin irritation49.3% of notifiers
H319 Causes serious eye irritation64.3% of notifiers
H335 May cause respiratory irritation42.9% of notifiers
H411 Toxic to aquatic life with long lasting effects20.7% of notifiers

Aggregated from 140 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

74-11-3

SMILES

O=C(O)c1ccc(Cl)cc1

InChIKey

XRHGYUZYPHTUJZ-UHFFFAOYSA-N

InChI

InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)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

10 names

Benzoic acid, 4-chloro-
Benzoic acid, p-chloro-
p-Chlorbenzoic acid
p-Chlorobenzoic acid
p-Carboxychlorobenzene
Mycosid
NSC 143358
NSC 32738
NSC 8444
4-CBA

Work with 4-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

4'-Chloro-biphenyl-4-carboxylic acid5748-41-488 % similar Terephthalic acid100-21-071 % similar Tetrakis(4-carboxyphenyl)ethylene1351279-73-663 % similar [P-Terphenyl]-4,4''-dicarboxylic acid13653-84-463 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-263 % similar 4,4',4''-Nitrilotribenzoic acid118996-38-662 % similar 3,5-Dichlorobenzoic acid51-36-562 % similar 4'-Chloro-biphenyl-3-carboxylic acid4655-10-161 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chlorobenzoic acid118-91-2 2-Chloro-6-hydroxybenzaldehyde18362-30-6 Phenyl chloroformate1885-14-9 3-Chloro-2-hydroxy-benzaldehyde1927-94-2 2-Chloro-5-methyl-1,4-benzoquinone19832-87-2 3-Chloro-4-hydroxybenzaldehyde2420-16-8 4-Chloro-2-hydroxybenzaldehyde2420-26-0 3-Chlorobenzoic acid535-80-8

Elsewhere

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