4-Amino-3-chlorobenzonitrile

C₇H₅ClN₂CAS 21803-75-8152.58 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
logP: 1.79Crippen estimate
Polar surface area: 49.8 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed11.1% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

21803-75-8

SMILES

C1=CC(=C(C=C1C#N)Cl)N

InChIKey

OREVCMGFYSUYPX-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 4-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

3-Amino-4-chlorobenzonitrile53312-79-172 % similar 3,4-Diaminobenzonitrile17626-40-364 % similar 3,4-Dichlorobenzonitrile6574-99-864 % similar 4-Amino-3,5-dichlorobenzonitrile78473-00-457 % similar 3-Chloro-4-fluorobenzonitrile117482-84-556 % similar 3-Chloro-4-methylbenzonitrile21423-81-456 % similar 3-Chloro-4-hydroxybenzonitrile2315-81-356 % similar 4-Amino-3-bromobenzonitrile50397-74-556 % 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 2-Chloro-6-methyl-3-pyridinecarbonitrile28900-10-9 3-Chloroindazole29110-74-5

Elsewhere

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