6-bromo-3-methylquinoline

• ChemBase ID: 804671
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: c1cc2c(cc1Br)cc(cn2)C
• Canonical SMILES: Brc1ccc2c(c1)cc(cn2)C
• InChI: InChI=1S/C10H8BrN/c1-7-4-8-5-9(11)2-3-10(8)12-6-7/h2-6H,1H3
• InChIKey: VLKIHAKQTRBPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 97041-63-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.400456
• LogD (pH = 7.4): 3.412913
• Log P: 3.4130745
• Molar Refractivity: 52.6433 cm^3
• Polarizability: 21.367142 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%