2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carbonyl chloride

• ChemBase ID: 56548
• Molecular Formular: C17H10BrCl2NO
• Molecular Mass: 395.0774
• Monoisotopic Mass: 392.93228131
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)Cl)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1cc(C(=O)Cl)c2c(n1)c(C)c(cc2)Cl
• InChI: InChI=1S/C17H10BrCl2NO/c1-9-14(19)7-6-12-13(17(20)22)8-15(21-16(9)12)10-2-4-11(18)5-3-10/h2-8H,1H3
• InChIKey: UMXFDUWIHQMFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carbonyl chloride
• Synonyms: 2-(4-Bromophenyl)-7-chloro-8-methylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03422826
• PubChem SID: 162061311
• PubChem CID: 46779446

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.2411036
• LogD (pH = 7.4): 6.2411075
• Log P: 6.2411075
• Molar Refractivity: 93.327 cm^3
• Polarizability: 37.95271 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