4-chloro-6-methoxy-2-phenylquinoline

• ChemBase ID: 84828
• Molecular Formular: C16H12ClNO
• Molecular Mass: 269.72558
• Monoisotopic Mass: 269.06074169
• SMILES: n1c(cc(c2cc(ccc12)OC)Cl)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(Cl)cc(n2)c1ccccc1
• InChI: InChI=1S/C16H12ClNO/c1-19-12-7-8-15-13(9-12)14(17)10-16(18-15)11-5-3-2-4-6-11/h2-10H,1H3
• InChIKey: JUDKYVTYOZVODY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methoxy-2-phenylquinoline
• IUPAC Traditional name: 4-chloro-6-methoxy-2-phenylquinoline
• Synonyms: 4-Chloro-6-methoxy-2-phenylquinoline

Database IDs

• CAS Number: 50593-72-1
• MDL Number: MFCD00023968
• PubChem SID: 162071944
• PubChem CID: 737014

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6094694
• LogD (pH = 7.4): 4.6103387
• Log P: 4.6103497
• Molar Refractivity: 76.0115 cm^3
• Polarizability: 32.36916 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-124°C

Safety Information

• Storage Warning: Harmful