7-bromoquinoline-3-carbaldehyde

• ChemBase ID: 814357
• Molecular Formular: C10H6BrNO
• Molecular Mass: 236.06474
• Monoisotopic Mass: 234.96327582
• SMILES: c1(cc2c(cc1)cc(cn2)C=O)Br
• Canonical SMILES: O=Cc1cnc2c(c1)ccc(c2)Br
• InChI: InChI=1S/C10H6BrNO/c11-9-2-1-8-3-7(6-13)5-12-10(8)4-9/h1-6H
• InChIKey: XQKNZUWXMUYLKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromoquinoline-3-carbaldehyde
• IUPAC Traditional name: 7-bromoquinoline-3-carbaldehyde
• Synonyms: 7-bromoquinoline-3-carbaldehyde

Database IDs

• CAS Number: 745830-24-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6117373
• LogD (pH = 7.4): 2.6121502
• Log P: 2.6121554
• Molar Refractivity: 54.1861 cm^3
• Polarizability: 21.546455 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%