5-Amino-2-chlorobenzonitrile

C₇H₅ClN₂CAS 35747-58-1152.58 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 swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

35747-58-1

SMILES

C1=CC(=C(C=C1N)C#N)Cl

InChIKey

VVDIMAMYKUTSCL-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 5-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

4-Amino-1,2-benzenedicarbonitrile56765-79-864 % similar 2,5-Diaminobenzonitrile14346-13-560 % similar 2,5-Dichlorobenzonitrile21663-61-660 % similar 2-Chlorobenzonitrile873-32-557 % similar 2-Chloro-5-iodobenzonitrile289039-29-856 % similar 5-Amino-2-methylbenzonitrile50670-64-956 % similar 5-Amino-2-fluorobenzonitrile53312-81-556 % similar 5-Bromo-2-chlorobenzonitrile57381-44-956 % 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

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