2,7-dichloroquinoline-3-carbonitrile

• ChemBase ID: 805147
• Molecular Formular: C10H4Cl2N2
• Molecular Mass: 223.05816
• Monoisotopic Mass: 221.9751535
• SMILES: c1(cc2c(cc1)cc(c(n2)Cl)C#N)Cl
• Canonical SMILES: N#Cc1cc2ccc(cc2nc1Cl)Cl
• InChI: InChI=1S/C10H4Cl2N2/c11-8-2-1-6-3-7(5-13)10(12)14-9(6)4-8/h1-4H
• InChIKey: OMAGPCPEZKPTDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dichloroquinoline-3-carbonitrile
• IUPAC Traditional name: 2,7-dichloroquinoline-3-carbonitrile
• Synonyms: 2,7-DICHLOROQUINOLINE-3-CARBONITRILE

Database IDs

• CAS Number: 158583-91-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4152632
• LogD (pH = 7.4): 3.4152632
• Log P: 3.4152632
• Molar Refractivity: 56.3718 cm^3
• Polarizability: 22.584816 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%