2,5-Dichlorobenzonitrile

C₇H₃Cl₂NCAS 21663-61-6172.01 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₇H₃Cl₂N
Molar mass: 172.01 g/mol
Exact mass: 170.9643 Da
Melting point: 129 °C
logP: 2.87Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed15.2% of notifiers
H312 Harmful in contact with skin13% of notifiers
H315 Causes skin irritation97.8% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled10.9% of notifiers
H335 May cause respiratory irritation95.7% of notifiers

Aggregated from 46 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

21663-61-6

SMILES

N#Cc1cc(Cl)ccc1Cl

InChIKey

LNGWRTKJZCBXGT-UHFFFAOYSA-N

InChI

InChI=1S/C7H3Cl2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H

Weigh it out

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

Names and synonyms

2 names

Benzonitrile, 2,5-dichloro-
NSC 166361

Work with 2,5-Dichlorobenzonitrile

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-Chlorobenzonitrile873-32-562 % similar 5-Chloro-2-hydroxybenzonitrile13589-72-560 % similar 2-Chloro-5-iodobenzonitrile289039-29-860 % similar 5-Amino-2-chlorobenzonitrile35747-58-160 % similar 5-Chloro-2-methylbenzonitrile50712-70-460 % similar 5-Chloro-2-fluorobenzonitrile57381-34-760 % similar 5-Bromo-2-chlorobenzonitrile57381-44-960 % similar 2-Chloro-5-fluorobenzonitrile57381-56-360 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,6-Dichlorobenzonitrile1194-65-6 2,3-Dichlorobenzonitrile6574-97-6 2,4-Dichlorobenzonitrile6574-98-7 3,4-Dichlorobenzonitrile6574-99-8 3,5-Dichlorobenzonitrile6575-00-4

Elsewhere

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