4,6-dichloroquinoline-3-carbonitrile

• ChemBase ID: 258057
• Molecular Formular: C10H4Cl2N2
• Molecular Mass: 223.05816
• Monoisotopic Mass: 221.9751535
• SMILES: c12c(c(C#N)cnc1ccc(c2)Cl)Cl
• Canonical SMILES: N#Cc1cnc2c(c1Cl)cc(cc2)Cl
• InChI: InChI=1S/C10H4Cl2N2/c11-7-1-2-9-8(3-7)10(12)6(4-13)5-14-9/h1-3,5H
• InChIKey: JTWDDTWMLBDQNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloroquinoline-3-carbonitrile
• IUPAC Traditional name: 4,6-dichloroquinoline-3-carbonitrile
• Synonyms: 4,6-dichloroquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD09261391
• PubChem SID: 164313967
• PubChem CID: 24702017

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1950858
• LogD (pH = 7.4): 3.195086
• Log P: 3.195086
• Molar Refractivity: 55.3105 cm^3
• Polarizability: 22.5311 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.99

Product Information

• Purity: 95%