8-methyl-2-phenylquinoline-4-carbonyl chloride

• ChemBase ID: 56413
• Molecular Formular: C17H12ClNO
• Molecular Mass: 281.73628
• Monoisotopic Mass: 281.06074169
• SMILES: n1c2c(c(cc1c1ccccc1)C(=O)Cl)cccc2C
• Canonical SMILES: ClC(=O)c1cc(nc2c1cccc2C)c1ccccc1
• InChI: InChI=1S/C17H12ClNO/c1-11-6-5-9-13-14(17(18)20)10-15(19-16(11)13)12-7-3-2-4-8-12/h2-10H,1H3
• InChIKey: PZOVHYYZLYRAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-phenylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 8-methyl-2-phenylquinoline-4-carbonyl chloride
• Synonyms: 8-Methyl-2-phenylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421186
• PubChem SID: 162061176
• PubChem CID: 46779317

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8682833
• LogD (pH = 7.4): 4.86831
• Log P: 4.86831
• Molar Refractivity: 80.8994 cm^3
• Polarizability: 33.484562 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false