4-bromo-8-methylquinoline

• ChemBase ID: 293600
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: Cc1c2nccc(Br)c2ccc1
• Canonical SMILES: Brc1ccnc2c1cccc2C
• InChI: InChI=1S/C10H8BrN/c1-7-3-2-4-8-9(11)5-6-12-10(7)8/h2-6H,1H3
• InChIKey: IDGLXERCZWXTCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36075-68-0
• MDL Number: MFCD08063210
• PubChem SID: 180679131
• PubChem CID: 39346120

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4092624
• LogD (pH = 7.4): 3.4130263
• Log P: 3.4130745
• Molar Refractivity: 52.6433 cm^3
• Polarizability: 21.372591 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%