6-bromo-2-chloro-3-methylquinoline

• ChemBase ID: 813205
• Molecular Formular: C10H7BrClN
• Molecular Mass: 256.52628
• Monoisotopic Mass: 254.94503891
• SMILES: c1cc2c(cc1Br)cc(c(n2)Cl)C
• Canonical SMILES: Brc1ccc2c(c1)cc(c(n2)Cl)C
• InChI: InChI=1S/C10H7BrClN/c1-6-4-7-5-8(11)2-3-9(7)13-10(6)12/h2-5H,1H3
• InChIKey: VKGSTGZYRFTWNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-chloro-3-methylquinoline
• IUPAC Traditional name: 6-bromo-2-chloro-3-methylquinoline
• Synonyms: 6-BROMO-2-CHLORO-3-METHYLQUINOLINE

Database IDs

• CAS Number: 113092-96-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2372947
• LogD (pH = 7.4): 4.237296
• Log P: 4.237296
• Molar Refractivity: 58.5094 cm^3
• Polarizability: 23.34519 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%