2,6-Dichlorobenzeneacetonitrile

C₈H₅Cl₂NCAS 3215-64-3186.03 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: 75–76 °C
logP: 3.06Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed10.4% of notifiers
H302 Harmful if swallowed87.5% of notifiers
H311 Toxic in contact with skin10.4% of notifiers
H312 Harmful in contact with skin87.5% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled10.4% of notifiers
H332 Harmful if inhaled85.4% of notifiers
H335 May cause respiratory irritation93.8% of notifiers

Aggregated from 48 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

3215-64-3

SMILES

N#CCc1c(Cl)cccc1Cl

InChIKey

AOEJUUCUKRUCEF-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

6 names

Benzeneacetonitrile, 2,6-dichloro-
Acetonitrile, (2,6-dichlorophenyl)-
(2,6-Dichlorophenyl)acetonitrile
2,6-Dichlorobenzyl cyanide
NSC 72901
2-(2,6-Dichlorophenyl)acetonitrile

Work with 2,6-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-Chloro-6-fluorobenzeneacetonitrile75279-55-971 % similar (2-Chlorophenyl)acetonitrile2856-63-565 % similar 2-(3-Chloro-2-fluorophenyl)acetonitrile261762-98-555 % similar 1,3-Benzenediacetonitrile626-22-254 % similar 2,6-Difluorobenzeneacetonitrile654-01-354 % similar 3-Chloro-2,6-difluorophenylacetonitrile261762-55-452 % similar 3-Chlorobenzeneacetonitrile1529-41-550 % similar (4-Chloro-3-fluoro-phenyl)-acetonitrile251570-03-348 % 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 2,3-Dichlorophenylacetonitrile3218-45-9 3,4-Dichlorobenzeneacetonitrile3218-49-3 2,4-Dichlorobenzeneacetonitrile6306-60-1

Elsewhere

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