4-bromo-7-chloro-8-methylquinoline

• ChemBase ID: 291392
• Molecular Formular: C10H7BrClN
• Molecular Mass: 256.52628
• Monoisotopic Mass: 254.94503891
• SMILES: Cc1c2nccc(Br)c2ccc1Cl
• Canonical SMILES: Clc1ccc2c(c1C)nccc2Br
• InChI: InChI=1S/C10H7BrClN/c1-6-9(12)3-2-7-8(11)4-5-13-10(6)7/h2-5H,1H3
• InChIKey: NRJBOHONVONFES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-7-chloro-8-methylquinoline
• IUPAC Traditional name: 4-bromo-7-chloro-8-methylquinoline
• Synonyms: 4-Bromo-7-chloro-8-methylquinoline

Database IDs

• CAS Number: 1070879-42-3
• MDL Number: MFCD11505125
• PubChem SID: 180676923
• PubChem CID: 39346135

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0165524
• LogD (pH = 7.4): 4.0171123
• Log P: 4.017119
• Molar Refractivity: 57.4481 cm^3
• Polarizability: 23.294834 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%