7-bromo-2-chloroquinoline-3-carbaldehyde

• ChemBase ID: 811420
• Molecular Formular: C10H5BrClNO
• Molecular Mass: 270.5098
• Monoisotopic Mass: 268.92430347
• SMILES: c1(cc2c(cc1)cc(c(n2)Cl)C=O)Br
• Canonical SMILES: O=Cc1cc2ccc(cc2nc1Cl)Br
• InChI: InChI=1S/C10H5BrClNO/c11-8-2-1-6-3-7(5-14)10(12)13-9(6)4-8/h1-5H
• InChIKey: OUKVZDXSWJHLNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2-chloroquinoline-3-carbaldehyde
• IUPAC Traditional name: 7-bromo-2-chloroquinoline-3-carbaldehyde
• Synonyms: 7-BROMO-2-CHLOROQUINOLINE-3-CARBOXALDEHYDE

Database IDs

• CAS Number: 136812-31-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4363773
• LogD (pH = 7.4): 3.4363773
• Log P: 3.4363773
• Molar Refractivity: 60.0522 cm^3
• Polarizability: 23.558857 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%