8-(bromomethyl)-5-fluoroquinoline

• ChemBase ID: 256301
• Molecular Formular: C10H7BrFN
• Molecular Mass: 240.0716832
• Monoisotopic Mass: 238.97458945
• SMILES: c12c(c(ccc1CBr)F)cccn2
• Canonical SMILES: BrCc1ccc(c2c1nccc2)F
• InChI: InChI=1S/C10H7BrFN/c11-6-7-3-4-9(12)8-2-1-5-13-10(7)8/h1-5H,6H2
• InChIKey: PJKGHXPXMQHCQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(bromomethyl)-5-fluoroquinoline
• IUPAC Traditional name: 8-(bromomethyl)-5-fluoroquinoline
• Synonyms: 8-(bromomethyl)-5-fluoroquinoline

Database IDs

• MDL Number: MFCD09047613
• PubChem SID: 164312211
• PubChem CID: 13152194

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0388238
• LogD (pH = 7.4): 3.0462441
• Log P: 3.0463398
• Molar Refractivity: 53.0461 cm^3
• Polarizability: 21.096472 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 3.017

Product Information

• Purity: 95%