4-Amino-2-chloro-α-(4-chlorophenyl)-5-methylbenzeneacetonitrile

C₁₅H₁₂Cl₂N₂CAS 61437-85-2291.18 g/mol

Open in Covalent MOL file

Aryl halide Nitrile Primary amine

Properties

Molecular formula: C₁₅H₁₂Cl₂N₂
Molar mass: 291.18 g/mol
Exact mass: 290.0378 Da
logP: 4.54Crippen estimate
Polar surface area: 49.8 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

61437-85-2

SMILES

Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1N

InChIKey

SCNVPMWFNDBBQS-UHFFFAOYSA-N

InChI

InChI=1S/C15H12Cl2N2/c1-9-6-12(14(17)7-15(9)19)13(8-18)10-2-4-11(16)5-3-10/h2-7,13H,19H2,1H3

Weigh it out

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Names and synonyms

3 names

Benzeneacetonitrile, 4-amino-2-chloro-α-(4-chlorophenyl)-5-methyl-
2-(4-Amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile
(4-Amino-2-chloro-5-methylphenyl)(4-chlorophenyl)acetonitrile

Work with 4-Amino-2-chloro-α-(4-chlorophenyl)-5-methylbenzeneacetonitrile

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

Benzamide, N-[5-chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodo-, sodium salt (1:1)61438-64-047 % similar Closantel57808-65-847 % similar 2-Chloro-5-methyl-1,4-benzenediamine5307-03-943 % similar 4-Chloro-o-toluidine95-69-243 % similar 5-Chloro-2-methylaniline95-79-442 % similar 4-Chloro-2-methylaniline hydrochloride3165-93-340 % similar 4-Chloro-α-(1-methylethyl)benzeneacetonitrile2012-81-939 % similar 5-Chloro-o-toluidine hydrochloride6259-42-339 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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