7-bromo-2-chloro-3-methylquinoline

• ChemBase ID: 805145
• Molecular Formular: C10H7BrClN
• Molecular Mass: 256.52628
• Monoisotopic Mass: 254.94503891
• SMILES: c1(cc2c(cc1)cc(c(n2)Cl)C)Br
• Canonical SMILES: Brc1ccc2c(c1)nc(c(c2)C)Cl
• InChI: InChI=1S/C10H7BrClN/c1-6-4-7-2-3-8(11)5-9(7)13-10(6)12/h2-5H,1H3
• InChIKey: SQFVOHFUJOPVEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2-chloro-3-methylquinoline
• IUPAC Traditional name: 7-bromo-2-chloro-3-methylquinoline
• Synonyms: 7-BROMO-2-CHLORO-3-METHYLQUINOLINE

Database IDs

• CAS Number: 132118-47-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.237294
• LogD (pH = 7.4): 4.237296
• Log P: 4.237296
• Molar Refractivity: 58.5094 cm^3
• Polarizability: 23.345098 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%