2-(3-bromophenyl)-6-chloroquinoline-4-carbonyl chloride

• ChemBase ID: 56512
• Molecular Formular: C16H8BrCl2NO
• Molecular Mass: 381.05082
• Monoisotopic Mass: 378.91663124
• SMILES: c1(c2c(nc(c1)c1cc(Br)ccc1)ccc(c2)Cl)C(=O)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1cccc(c1)Br)C(=O)Cl
• InChI: InChI=1S/C16H8BrCl2NO/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: WNEQKEQZIFMUAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-6-chloroquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(3-bromophenyl)-6-chloroquinoline-4-carbonyl chloride
• Synonyms: 2-(3-Bromophenyl)-6-chloroquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421298
• PubChem SID: 162061275
• PubChem CID: 46779414

CALCULATED PROPERTIES

• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• 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: 36.19086 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false