8-chloroquinoline

• ChemBase ID: 28429
• Molecular Formular: C9H6ClN
• Molecular Mass: 163.60364
• Monoisotopic Mass: 163.01887688
• SMILES: c12ncccc2cccc1Cl
• Canonical SMILES: Clc1cccc2c1nccc2
• InChI: InChI=1S/C9H6ClN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H
• InChIKey: RUSMDMDNFUYZTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloroquinoline
• IUPAC Traditional name: 8-chloroquinoline
• Synonyms: 8-Chloroquinoline

Database IDs

• CAS Number: 611-33-6
• MDL Number: MFCD00047618
• PubChem SID: 160991736
• PubChem CID: 69139

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7337935
• LogD (pH = 7.4): 2.7349305
• Log P: 2.734945
• Molar Refractivity: 44.7841 cm^3
• Polarizability: 18.855556 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20 - 22°C; -20°C
• Boiling Point: 288.5°C/760mm
• Flash Point: >110°C
• Hydrophobicity(logP): 2.805

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%

DETAILS

MP Biomedicals - 05215825

MP Biomedicals Rare Chemical collection