2-(3-bromophenyl)-6,8-dimethylquinoline-4-carbonyl chloride

• ChemBase ID: 56469
• Molecular Formular: C18H13BrClNO
• Molecular Mass: 374.65892
• Monoisotopic Mass: 372.98690372
• SMILES: n1c2c(c(cc1c1cc(Br)ccc1)C(=O)Cl)cc(cc2C)C
• Canonical SMILES: Brc1cccc(c1)c1cc(C(=O)Cl)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C18H13BrClNO/c1-10-6-11(2)17-14(7-10)15(18(20)22)9-16(21-17)12-4-3-5-13(19)8-12/h3-9H,1-2H3
• InChIKey: SSEDFUKGCACQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-6,8-dimethylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(3-bromophenyl)-6,8-dimethylquinoline-4-carbonyl chloride
• Synonyms: 2-(3-Bromophenyl)-6,8-dimethylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421250
• PubChem SID: 162061232
• PubChem CID: 46779373

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.1504793
• LogD (pH = 7.4): 6.150484
• Log P: 6.150484
• Molar Refractivity: 93.5634 cm^3
• Polarizability: 37.81417 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