3-bromoquinoline-2-carbaldehyde

• ChemBase ID: 798868
• Molecular Formular: C10H6BrNO
• Molecular Mass: 236.06474
• Monoisotopic Mass: 234.96327582
• SMILES: c1cc2c(cc1)cc(c(n2)C=O)Br
• Canonical SMILES: O=Cc1nc2ccccc2cc1Br
• InChI: InChI=1S/C10H6BrNO/c11-8-5-7-3-1-2-4-9(7)12-10(8)6-13/h1-6H
• InChIKey: PJFNHALOBWCFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoquinoline-2-carbaldehyde
• IUPAC Traditional name: 3-bromoquinoline-2-carbaldehyde
• Synonyms: 3-bromoquinoline-2-carbaldehyde

Database IDs

• CAS Number: 898559-24-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.286665
• LogD (pH = 7.4): 3.286698
• Log P: 3.2866986
• Molar Refractivity: 53.8009 cm^3
• Polarizability: 21.557598 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%