quinoline-6-carbonitrile

• ChemBase ID: 67223
• Molecular Formular: C10H6N2
• Molecular Mass: 154.16804
• Monoisotopic Mass: 154.0530982
• SMILES: n1cccc2cc(ccc12)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C10H6N2/c11-7-8-3-4-10-9(6-8)2-1-5-12-10/h1-6H
• InChIKey: NIFLNJLWZZABMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-6-carbonitrile
• IUPAC Traditional name: quinoline-6-carbonitrile
• Synonyms: Quinoline-6-carbonitrile

Database IDs

• CAS Number: 23395-72-4
• MDL Number: MFCD09999543
• PubChem SID: 162032959
• PubChem CID: 592995

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9660012
• LogD (pH = 7.4): 1.9867253
• Log P: 1.9869967
• Molar Refractivity: 45.7009 cm^3
• Polarizability: 18.843931 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.608

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%