3,4-Dichlorobenzonitrile

C₇H₃Cl₂NCAS 6574-99-8172.01 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: 72.1 °C
Boiling point: 129–130 °C (at 0.01 Torr)
logP: 2.87Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed95.7% of notifiers
H312 Harmful in contact with skin95.7% of notifiers
H315 Causes skin irritation95.7% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled91.5% of notifiers
H335 May cause respiratory irritation93.6% of notifiers

Aggregated from 47 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

6574-99-8

SMILES

N#Cc1ccc(Cl)c(Cl)c1

InChIKey

KUWBYWUSERRVQP-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

Benzonitrile, 3,4-dichloro-

Work with 3,4-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

4-Chloro-3-fluorobenzonitrile110888-15-864 % similar 3-Chloro-4-fluorobenzonitrile117482-84-564 % similar 3-Chloro-p-toluonitrile21423-81-464 % similar 4-Amino-3-chlorobenzonitrile21803-75-864 % similar 3-Chloro-4-hydroxybenzonitrile2315-81-364 % similar 3-Amino-4-chlorobenzonitrile53312-79-164 % similar 3-Bromo-4-chlorobenzonitrile948549-53-964 % similar 3-Chloro-4-methoxybenzonitrile102151-33-758 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,6-Dichlorobenzonitrile1194-65-6 2,5-Dichlorobenzonitrile21663-61-6 2,3-Dichlorobenzonitrile6574-97-6 2,4-Dichlorobenzonitrile6574-98-7 3,5-Dichlorobenzonitrile6575-00-4

Elsewhere

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