6-(4-iodophenoxymethyl)quinoline

• ChemBase ID: 241613
• Molecular Formular: C16H12INO
• Molecular Mass: 361.17705
• Monoisotopic Mass: 360.99636201
• SMILES: n1c2c(cc(COc3ccc(I)cc3)cc2)ccc1
• Canonical SMILES: Ic1ccc(cc1)OCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C16H12INO/c17-14-4-6-15(7-5-14)19-11-12-3-8-16-13(10-12)2-1-9-18-16/h1-10H,11H2
• InChIKey: GGXWGIKQVRYBIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-iodophenoxymethyl)quinoline
• IUPAC Traditional name: 6-(4-iodophenoxymethyl)quinoline
• Synonyms: 6-(4-iodophenoxymethyl)quinoline

Database IDs

• MDL Number: MFCD13459924
• PubChem SID: 164297523
• PubChem CID: 60772713

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5911818
• LogD (pH = 7.4): 4.62618
• Log P: 4.626647
• Molar Refractivity: 84.4176 cm^3
• Polarizability: 33.976357 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 4.979

Product Information

• Purity: 95%