4,5-Dichlorophthalonitrile

C₈H₂Cl₂N₂CAS 139152-08-2197.02 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₈H₂Cl₂N₂
Molar mass: 197.02 g/mol
Exact mass: 195.9595 Da
logP: 2.74Crippen estimate
Polar surface area: 47.6 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed95.1% of notifiers
H312 Harmful in contact with skin95.1% of notifiers
H315 Causes skin irritation97.6% of notifiers
H319 Causes serious eye irritation97.6% of notifiers
H332 Harmful if inhaled95.1% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 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

139152-08-2

SMILES

C1=C(C(=CC(=C1Cl)Cl)C#N)C#N

InChIKey

SRIJSZQFAMLVQV-UHFFFAOYSA-N

InChI

InChI=1S/C8H2Cl2N2/c9-7-1-5(3-11)6(4-12)2-8(7)10/h1-2H

Weigh it out

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

Work with 4,5-Dichlorophthalonitrile

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-Chlorobenzonitrile873-32-564 % similar 2,3,4,5-Tetrachlorobenzonitrile36245-95-163 % similar 1,2,4,5-Benzenetetracarbonitrile712-74-361 % similar 5-Chloro-2,4-difluorobenzonitrile146780-26-958 % similar 2,5,6-Trichloronicotinonitrile40381-92-858 % similar 2,3-Dichlorobenzonitrile6574-97-656 % similar 2-Chloro-4,5-difluorobenzonitrile135748-34-454 % similar 2,5-Dichlorobenzonitrile21663-61-654 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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