2,6-dichloroquinoline-4-carbonitrile

• ChemBase ID: 272884
• Molecular Formular: C10H4Cl2N2
• Molecular Mass: 223.05816
• Monoisotopic Mass: 221.9751535
• SMILES: n1c2c(c(C#N)cc1Cl)cc(cc2)Cl
• Canonical SMILES: N#Cc1cc(Cl)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C10H4Cl2N2/c11-7-1-2-9-8(4-7)6(5-13)3-10(12)14-9/h1-4H
• InChIKey: FARGULUBVYWUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloroquinoline-4-carbonitrile
• IUPAC Traditional name: 2,6-dichloroquinoline-4-carbonitrile
• Synonyms: 2,6-dichloroquinoline-4-carbonitrile

Database IDs

• MDL Number: MFCD18483205
• PubChem SID: 164328794
• PubChem CID: 52908214

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: 22.5687 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 3.12

Product Information

• Purity: 95%