3-chloroquinoline

• ChemBase ID: 69179
• Molecular Formular: C9H6ClN
• Molecular Mass: 163.60364
• Monoisotopic Mass: 163.01887688
• SMILES: n1cc(cc2ccccc12)Cl
• Canonical SMILES: Clc1cnc2c(c1)cccc2
• InChI: InChI=1S/C9H6ClN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H
• InChIKey: FLORQCMDMHHIHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloroquinoline
• IUPAC Traditional name: 3-chloroquinoline
• Synonyms: 3-Chloroquinoline

Database IDs

• CAS Number: 612-59-9
• MDL Number: MFCD00234489
• PubChem SID: 162034908
• PubChem CID: 69164

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7344542
• LogD (pH = 7.4): 2.7349389
• Log P: 2.734945
• Molar Refractivity: 44.7841 cm^3
• Polarizability: 18.845407 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%