6-bromo-4-chloro-2-methylquinoline

• ChemBase ID: 87857
• Molecular Formular: C10H7BrClN
• Molecular Mass: 256.52628
• Monoisotopic Mass: 254.94503891
• SMILES: n1c(cc(c2cc(ccc12)Br)Cl)C
• Canonical SMILES: Brc1ccc2c(c1)c(Cl)cc(n2)C
• InChI: InChI=1S/C10H7BrClN/c1-6-4-9(12)8-5-7(11)2-3-10(8)13-6/h2-5H,1H3
• InChIKey: OCNREXWJWVKEEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-chloro-2-methylquinoline
• IUPAC Traditional name: 6-bromo-4-chloro-2-methylquinoline
• Synonyms: 6-Bromo-4-chloro-2-methylquinoline

Database IDs

• CAS Number: 53364-85-5
• MDL Number: MFCD00272373
• PubChem SID: 162074897
• PubChem CID: 790326

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6329648
• LogD (pH = 7.4): 3.6350415
• Log P: 3.635068
• Molar Refractivity: 56.9984 cm^3
• Polarizability: 23.297699 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%