8-(bromomethyl)-5-chloroquinoline

• ChemBase ID: 257643
• Molecular Formular: C10H7BrClN
• Molecular Mass: 256.52628
• Monoisotopic Mass: 254.94503891
• SMILES: c12c(c(ccc1CBr)Cl)cccn2
• Canonical SMILES: BrCc1ccc(c2c1nccc2)Cl
• InChI: InChI=1S/C10H7BrClN/c11-6-7-3-4-9(12)8-2-1-5-13-10(7)8/h1-5H,6H2
• InChIKey: HZXCAZDTKZDBLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09043816
• PubChem SID: 164313553
• PubChem CID: 13152195

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.50439
• LogD (pH = 7.4): 3.5076408
• Log P: 3.5076826
• Molar Refractivity: 57.6345 cm^3
• Polarizability: 23.273651 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): 3.587

Product Information

• Purity: 95%