8-chloro-3-iodoquinoline

• ChemBase ID: 278389
• Molecular Formular: C9H5ClIN
• Molecular Mass: 289.50017
• Monoisotopic Mass: 288.91552485
• SMILES: n1c2c(cc(c1)I)cccc2Cl
• Canonical SMILES: Ic1cnc2c(c1)cccc2Cl
• InChI: InChI=1S/C9H5ClIN/c10-8-3-1-2-6-4-7(11)5-12-9(6)8/h1-5H
• InChIKey: CLABEFPWOLGBAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-3-iodoquinoline
• IUPAC Traditional name: 8-chloro-3-iodoquinoline
• Synonyms: 8-chloro-3-iodoquinoline

Database IDs

• MDL Number: MFCD11044980
• PubChem SID: 164334299
• PubChem CID: 53438635

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6638656
• LogD (pH = 7.4): 3.6638894
• Log P: 3.6638896
• Molar Refractivity: 58.1466 cm^3
• Polarizability: 23.89486 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 3.971

Product Information

• Purity: 95%