2-bromo-3-methylquinoline

• ChemBase ID: 236576
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: n1c(c(cc2c1cccc2)C)Br
• Canonical SMILES: Cc1cc2ccccc2nc1Br
• InChI: InChI=1S/C10H8BrN/c1-7-6-8-4-2-3-5-9(8)12-10(7)11/h2-6H,1H3
• InChIKey: ZKZHWAJZNZJAKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methylquinoline
• IUPAC Traditional name: 2-bromo-3-methylquinoline
• Synonyms: 2-bromo-3-methylquinoline

Database IDs

• MDL Number: MFCD03695835
• PubChem SID: 164292486
• PubChem CID: 1236665

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.618564
• LogD (pH = 7.4): 3.618596
• Log P: 3.6185966
• Molar Refractivity: 53.4855 cm^3
• Polarizability: 21.425611 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 3.475

Product Information

• Purity: 95%