chempirical

4,5-Dichlorophthalonitrile

C8H2Cl2N2CAS 139152-08-2197.02 g/mol

Open in Covalent MOL file
ClClNN
Aryl halideNitrile

Properties

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

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

PubChem CAS Common Chemistry NIST WebBook