4-Amino-2-chlorobenzonitrile

C₇H₅ClN₂CAS 20925-27-3152.58 g/mol

Open in Covalent MOL file

Aryl halide Nitrile Primary amine

Properties

Molecular formula: C₇H₅ClN₂
Molar mass: 152.58 g/mol
Exact mass: 152.0141 Da
Melting point: 118 °C
logP: 1.79Crippen estimate
Polar surface area: 49.8 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed10.6% of notifiers
H315 Causes skin irritation10.6% of notifiers
H317 May cause an allergic skin reaction85.1% of notifiers
H319 Causes serious eye irritation10.6% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P272, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P405, P501

Identifiers

CAS number

20925-27-3

SMILES

N#Cc1ccc(N)cc1Cl

InChIKey

ZFBKYGFPUCUYIF-UHFFFAOYSA-N

InChI

InChI=1S/C7H5ClN2/c8-7-3-6(10)2-1-5(7)4-9/h1-3H,10H2

Weigh it out

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

Names and synonyms

4 names

Benzonitrile, 4-amino-2-chloro-
3-Chloro-4-cyanoaniline
2-Chloro-4-aminobenzonitrile
(3-Chloro-4-cyanophenyl)amine

Work with 4-Amino-2-chlorobenzonitrile

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

5-Amino-2-chlorobenzonitrile35747-58-172 % similar 4-Amino-1,2-benzenedicarbonitrile56765-79-864 % similar 2,4-Dichlorobenzonitrile6574-98-760 % similar 2-Chloro-4-hydroxybenzonitrile3336-16-158 % similar 2-Chlorobenzonitrile873-32-557 % similar 4-Bromo-2-chlorobenzonitrile154607-01-956 % similar 4-Amino-2-fluorobenzonitrile53312-80-456 % similar 4-Amino-2-bromobenzonitrile53312-82-656 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-3-pyridineacetonitrile101012-32-2 6-Chloro-1H-pyrrolo[3,2-b]pyridine1021339-19-4 4-Chloro (1H)indazole13096-96-3 5-Chloro-1H-pyrrolo[2,3-C]pyridine131084-55-4 6-Chloromethyl-2-cyanopyridine135450-23-6 4-Amino-3-chlorobenzonitrile21803-75-8 2-Chloro-6-methyl-3-pyridinecarbonitrile28900-10-9 3-Chloroindazole29110-74-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook