2-Amino-3-chlorobenzonitrile

C₇H₅ClN₂CAS 53312-77-9152.58 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: 94–96 °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 swallowed66.7% of notifiers
H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled16.7% of notifiers
H302 Harmful if swallowed16.7% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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

53312-77-9

SMILES

N#Cc1cccc(Cl)c1N

InChIKey

FAHVRFGAGJMXHW-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

4 names

Benzonitrile, 2-amino-3-chloro-
2-Chloro-6-cyanoaniline
3-Chloro-2-aminobenzonitrile
2-Cyano-6-chloroaniline

Work with 2-Amino-3-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

2-Chlorobenzonitrile873-32-565 % similar 2-Amino-3,5-dichlorobenzonitrile36764-94-061 % similar 2-Amino-3-bromobenzonitrile114344-60-460 % similar 2,3-Dichlorobenzonitrile6574-97-659 % similar 2-Amino-3-fluorobenzonitrile115661-37-558 % similar 2,6-Dichloroaniline608-31-156 % similar 3-Chloro-2-methylbenzonitrile54454-12-555 % similar 3-Chloro-2-fluorobenzonitrile94087-40-855 % 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-2-chlorobenzonitrile20925-27-3 4-Amino-3-chlorobenzonitrile21803-75-8 2-Chloro-6-methyl-3-pyridinecarbonitrile28900-10-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook