4-Chloroaniline

C₆H₆ClNCAS 106-47-8127.57 g/mol

Open in Covalent MOL file

Aryl halide Primary amine

Properties

Molecular formula: C₆H₆ClN
Molar mass: 127.57 g/mol
Exact mass: 127.0189 Da
Density: 1.169 g/mL (at 77 °C)
Melting point: 72.5 °C
Boiling point: 232 °C
pKa: 3.982 (conjugate acid, 25 °C)
Water solubility: 3.9 g/L (25 °C)
logP: 1.92Crippen estimate
Polar surface area: 26.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowedAcute toxicity, oral
H311 Toxic in contact with skinAcute toxicity, dermal
H317 May cause an allergic skin reactionSensitization, Skin
H331 Toxic if inhaledAcute toxicity, inhalation
H350 May cause cancerCarcinogenicity
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 612-137-00-9), via PubChem.

Precautionary statements

P203, P261, P262, P264, P270, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P316, P318, P321, P330, P333+P317, P361+P364, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

106-47-8

SMILES

Nc1ccc(Cl)cc1

InChIKey

QSNSCYSYFYORTR-UHFFFAOYSA-N

InChI

InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

Weigh it out

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

Names and synonyms

12 names

Benzenamine, 4-chloro-
Aniline, p-chloro-
4-Chlorobenzenamine
p-Chloroaniline
p-Chlorophenylamine
p-Aminochlorobenzene
1-Amino-4-chlorobenzene
4-Chloro-1-aminobenzene
4-Chlorophenylamine
4-Aminochlorobenzene
4-Amino-1-chlorobenzene
NSC 36941

Work with 4-Chloroaniline

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

4-Chloroaniline hydrochloride20265-96-7Salt

Similar compounds

4-Amino-4'-chlorodiphenyl135-68-283 % similar 4-(4-Chlorophenoxy)benzenamine101-79-171 % similar 1,4-Dichlorobenzene106-46-760 % similar P-Phenylenediamine106-50-360 % similar 4-Amino-2,4′-dichlorodiphenyl ether24900-79-652 % similar 4,4′-Dichlorobiphenyl2050-68-250 % similar N,N,N',N'-Tetrakis(4-aminophenyl)-1,4-benzenediamine3283-07-650 % similar 4,4''-Diaminoterphenyl3365-85-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Chloroaniline108-42-9 4-Chloro-3-methylpyridine1681-36-3 2-Chloro-6-methylpyridine18368-63-3 2-Chloro-5-methylpyridine18368-64-4 2-Chloro-3-methylpyridine18368-76-8 2-Chloro-4-methylpyridine3678-62-4 4-Chloro-2-methylpyridine3678-63-5 2-Chloromethylpyridine4377-33-7

Elsewhere

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