3,4-Dichlorobenzeneacetonitrile

C₈H₅Cl₂NCAS 3218-49-3186.03 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: 41–42 °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 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 irritation97.9% 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

3218-49-3

SMILES

N#CCc1ccc(Cl)c(Cl)c1

InChIKey

QWZNCAFWRZZJMA-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

6 names

Benzeneacetonitrile, 3,4-dichloro-
Acetonitrile, (3,4-dichlorophenyl)-
(3,4-Dichlorophenyl)acetonitrile
3,4-Dichlorobenzyl cyanide
NSC 111725
2-(3,4-Dichlorophenyl)acetonitrile

Work with 3,4-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

(4-Chloro-3-fluoro-phenyl)-acetonitrile251570-03-368 % similar 1,3-Benzenediacetonitrile626-22-259 % similar 1,4-Benzenediacetonitrile622-75-356 % similar (4-Chlorophenyl)acetonitrile140-53-455 % similar 3-Chlorobenzeneacetonitrile1529-41-555 % similar (2-Chlorophenyl)acetonitrile2856-63-553 % similar 3,4-Dichlorobenzyl chloride102-47-652 % similar 2-Naphthaleneacetonitrile7498-57-952 % 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 2,4-Dichlorobenzeneacetonitrile6306-60-1

Elsewhere

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