6-bromo-2-(3-bromophenyl)quinoline-4-carbonyl chloride

• ChemBase ID: 56362
• Molecular Formular: C16H8Br2ClNO
• Molecular Mass: 425.50182
• Monoisotopic Mass: 422.86611556
• SMILES: c1(c2c(nc(c1)c1cc(Br)ccc1)ccc(c2)Br)C(=O)Cl
• Canonical SMILES: Brc1cccc(c1)c1nc2ccc(cc2c(c1)C(=O)Cl)Br
• InChI: InChI=1S/C16H8Br2ClNO/c17-10-3-1-2-9(6-10)15-8-13(16(19)21)12-7-11(18)4-5-14(12)20-15/h1-8H
• InChIKey: JZPFANCHOCEWSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(3-bromophenyl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 6-bromo-2-(3-bromophenyl)quinoline-4-carbonyl chloride
• Synonyms: 6-Bromo-2-(3-bromophenyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421110
• PubChem SID: 162061125
• PubChem CID: 46779266

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8923936
• LogD (pH = 7.4): 5.892394
• Log P: 5.892394
• Molar Refractivity: 91.1038 cm^3
• Polarizability: 37.114353 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