6-(bromomethyl)-4-chloroquinoline

• ChemBase ID: 815641
• Molecular Formular: C10H7BrClN
• Molecular Mass: 256.52628
• Monoisotopic Mass: 254.94503891
• SMILES: c1cc2c(cc1CBr)c(ccn2)Cl
• Canonical SMILES: BrCc1ccc2c(c1)c(Cl)ccn2
• InChI: InChI=1S/C10H7BrClN/c11-6-7-1-2-10-8(5-7)9(12)3-4-13-10/h1-5H,6H2
• InChIKey: YLZZIIAERHTCDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(bromomethyl)-4-chloroquinoline
• IUPAC Traditional name: 6-(bromomethyl)-4-chloroquinoline
• Synonyms: 6-(bromomethyl)-4-chloroquinoline

Database IDs

• CAS Number: 141848-63-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5044348
• LogD (pH = 7.4): 3.5076416
• Log P: 3.5076826
• Molar Refractivity: 57.6345 cm^3
• Polarizability: 23.275301 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%