2,3-Dichlorophenylacetonitrile

C₈H₅Cl₂NCAS 3218-45-9186.03 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
logP: 3.06Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed66.7% of notifiers
H302 Harmful if swallowed33.3% of notifiers
H311 Toxic in contact with skin66.7% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H331 Toxic if inhaled66.7% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

3218-45-9

SMILES

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

InChIKey

CZLINJDTCHACEH-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

Benzeneacetonitrile, 2,3-dichloro-

Work with 2,3-Dichlorophenylacetonitrile

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)acetonitrile2856-63-574 % similar 2-(3-Chloro-2-fluorophenyl)acetonitrile261762-98-563 % similar o-Phenylenediacetonitrile613-23-058 % similar 1,2-Benzenediacetonitrile613-73-058 % similar 2,3-Dichlorobenzyl chloride3290-01-553 % similar 2,3-Dichlorobenzylamine39226-95-452 % similar 2,3-Dichlorobenzyl bromide57915-78-352 % similar 1-Naphthaleneacetonitrile132-75-250 % 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 3,4-Dichlorobenzeneacetonitrile3218-49-3 2,4-Dichlorobenzeneacetonitrile6306-60-1

Elsewhere

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