4-iodoquinoline

• ChemBase ID: 75367
• Molecular Formular: C9H6IN
• Molecular Mass: 255.05511
• Monoisotopic Mass: 254.9544972
• SMILES: n1ccc(c2ccccc12)I
• Canonical SMILES: Ic1ccnc2c1cccc2
• InChI: InChI=1S/C9H6IN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
• InChIKey: STERKHRCDZPNRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodoquinoline
• IUPAC Traditional name: 4-iodoquinoline
• Synonyms: 4-Iodoquinoline 97%

Database IDs

• CAS Number: 16560-43-3
• MDL Number: MFCD07700252
• PubChem SID: 162040285
• PubChem CID: 12691321

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.056477
• LogD (pH = 7.4): 3.0598023
• Log P: 3.059845
• Molar Refractivity: 53.3418 cm^3
• Polarizability: 21.922396 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100°C

Safety Information

• Storage Warning: Irritant