2-chlorobenzene-1,3-dicarbonitrile

• ChemBase ID: 294256
• Molecular Formular: C8H3ClN2
• Molecular Mass: 162.57582
• Monoisotopic Mass: 161.99847579
• SMILES: Clc1c(cccc1C#N)C#N
• Canonical SMILES: N#Cc1cccc(c1Cl)C#N
• InChI: InChI=1S/C8H3ClN2/c9-8-6(4-10)2-1-3-7(8)5-11/h1-3H
• InChIKey: KELQMIQLTBTJNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobenzene-1,3-dicarbonitrile
• IUPAC Traditional name: 2-chlorobenzene-1,3-dicarbonitrile
• Synonyms: 2-Chloroisophthalonitrile

Database IDs

• CAS Number: 28442-78-6
• MDL Number: MFCD01657061
• PubChem SID: 180679787
• PubChem CID: 206674

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2894828
• LogD (pH = 7.4): 2.2894828
• Log P: 2.2894828
• Molar Refractivity: 42.306 cm^3
• Polarizability: 15.903337 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%