7-bromo-3-(chloromethyl)quinoline

• ChemBase ID: 814358
• Molecular Formular: C10H7BrClN
• Molecular Mass: 256.52628
• Monoisotopic Mass: 254.94503891
• SMILES: c1(cc2c(cc1)cc(cn2)CCl)Br
• Canonical SMILES: ClCc1cnc2c(c1)ccc(c2)Br
• InChI: InChI=1S/C10H7BrClN/c11-9-2-1-8-3-7(5-12)6-13-10(8)4-9/h1-4,6H,5H2
• InChIKey: YDFILPVIBFSBDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-3-(chloromethyl)quinoline
• IUPAC Traditional name: 7-bromo-3-(chloromethyl)quinoline
• Synonyms: 7-bromo-3-(chloromethyl)quinoline

Database IDs

• CAS Number: 1196154-08-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4836025
• LogD (pH = 7.4): 3.4868536
• Log P: 3.486895
• Molar Refractivity: 57.469 cm^3
• Polarizability: 23.312544 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%