2,4-Dichlorobenzeneacetonitrile

C₈H₅Cl₂NCAS 6306-60-1186.03 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₈H₅Cl₂N
Molar mass: 186.03 g/mol
Exact mass: 184.9799 Da
Melting point: 57–59 °C
Boiling point: 170 °C (at 12 Torr)
logP: 3.06Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled25% of notifiers
H301 Toxic if swallowed30.4% of notifiers
H311 Toxic in contact with skin30.4% of notifiers
H315 Causes skin irritation67% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled30.4% of notifiers
H335 May cause respiratory irritation65.2% of notifiers
H412 Harmful to aquatic life with long lasting effects33% of notifiers

Aggregated from 112 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

6306-60-1

SMILES

N#CCc1ccc(Cl)cc1Cl

InChIKey

VJARIBGMDPJLCL-UHFFFAOYSA-N

InChI

InChI=1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2

Weigh it out

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

Names and synonyms

6 names

Benzeneacetonitrile, 2,4-dichloro-
Acetonitrile, (2,4-dichlorophenyl)-
2-(2,4-Dichlorophenyl)acetonitrile
2,4-Dichlorobenzyl cyanide
2,4-Dichlorophenylacetonitrile
NSC 22988

Work with 2,4-Dichlorobenzeneacetonitrile

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-Chlorophenyl)acetonitrile2856-63-566 % similar 4-Chloro-2-fluorobenzeneacetonitrile75279-53-764 % similar 2,4-Dichlorobenzyl chloride94-99-555 % similar 2,4-Dichlorobenzyl alcohol1777-82-853 % similar 2,4-Dichlorobenzyl bromide20443-99-653 % similar 2,4-Dichlorobenzenemethanethiol59293-67-353 % similar 2,4-Dichlorobenzenemethanamine95-00-153 % similar 2,4-Dichlorophenoxyacetonitrile3956-63-653 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4,6-Dichloro-1H-indole101495-18-5 5,6-Dichloro-1H-indole121859-57-2 2,6-Dichlorobenzeneacetonitrile3215-64-3 2,3-Dichlorophenylacetonitrile3218-45-9 3,4-Dichlorobenzeneacetonitrile3218-49-3

Elsewhere

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