2-(4-bromophenyl)-8-chloroquinoline-4-carbonyl chloride

• ChemBase ID: 56547
• Molecular Formular: C16H8BrCl2NO
• Molecular Mass: 381.05082
• Monoisotopic Mass: 378.91663124
• SMILES: n1c2c(c(cc1c1ccc(cc1)Br)C(=O)Cl)cccc2Cl
• Canonical SMILES: Brc1ccc(cc1)c1cc(C(=O)Cl)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C16H8BrCl2NO/c17-10-6-4-9(5-7-10)14-8-12(16(19)21)11-2-1-3-13(18)15(11)20-14/h1-8H
• InChIKey: AKHRBXDHFXQPGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422825
• PubChem SID: 162061310
• PubChem CID: 46779445

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7276855
• LogD (pH = 7.4): 5.727686
• Log P: 5.727686
• Molar Refractivity: 88.2858 cm^3
• Polarizability: 36.215157 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