6-bromo-4-chloroquinoline-2-carbaldehyde

• ChemBase ID: 810413
• Molecular Formular: C10H5BrClNO
• Molecular Mass: 270.5098
• Monoisotopic Mass: 268.92430347
• SMILES: c1cc2c(cc1Br)c(cc(n2)C=O)Cl
• Canonical SMILES: O=Cc1cc(Cl)c2c(n1)ccc(c2)Br
• InChI: InChI=1S/C10H5BrClNO/c11-6-1-2-10-8(3-6)9(12)4-7(5-14)13-10/h1-5H
• InChIKey: VVRRTCLWUQZFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-chloroquinoline-2-carbaldehyde
• IUPAC Traditional name: 6-bromo-4-chloroquinoline-2-carbaldehyde
• Synonyms: 6-BROMO-4-CHLOROQUINOLINE-2-CARBOXALDEHYDE

Database IDs

• CAS Number: 904369-49-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8907301
• LogD (pH = 7.4): 3.890743
• Log P: 3.8907433
• Molar Refractivity: 58.6057 cm^3
• Polarizability: 23.504045 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%