2-(3-bromophenyl)-8-methylquinoline-4-carbonyl chloride

• ChemBase ID: 56427
• Molecular Formular: C17H11BrClNO
• Molecular Mass: 360.63234
• Monoisotopic Mass: 358.97125366
• SMILES: n1c2c(c(cc1c1cc(Br)ccc1)C(=O)Cl)cccc2C
• Canonical SMILES: Brc1cccc(c1)c1cc(C(=O)Cl)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C17H11BrClNO/c1-10-4-2-7-13-14(17(19)21)9-15(20-16(10)13)11-5-3-6-12(18)8-11/h2-9H,1H3
• InChIKey: YGDXZKAQRQDDFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-8-methylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(3-bromophenyl)-8-methylquinoline-4-carbonyl chloride
• Synonyms: 2-(3-Bromophenyl)-8-methylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421202
• PubChem SID: 162061190
• PubChem CID: 46779331

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.6370587
• LogD (pH = 7.4): 5.6370625
• Log P: 5.6370625
• Molar Refractivity: 88.5222 cm^3
• Polarizability: 36.053642 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false