8-iodoquinoline

• ChemBase ID: 64547
• Molecular Formular: C9H6IN
• Molecular Mass: 255.05511
• Monoisotopic Mass: 254.9544972
• SMILES: c12ncccc2cccc1I
• Canonical SMILES: Ic1cccc2c1nccc2
• InChI: InChI=1S/C9H6IN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H
• InChIKey: OBEGSKDGFBFMFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-iodoquinoline
• IUPAC Traditional name: 8-iodoquinoline
• Synonyms: 8-Iodoquinoline

Database IDs

• CAS Number: 1006-47-9
• MDL Number: MFCD08062396
• PubChem SID: 162030286
• PubChem CID: 17750386

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0574737
• LogD (pH = 7.4): 3.059815
• Log P: 3.059845
• Molar Refractivity: 53.3418 cm^3
• Polarizability: 21.929136 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: 98%