2-bromoquinoline-3-carbaldehyde

• ChemBase ID: 802121
• Molecular Formular: C10H6BrNO
• Molecular Mass: 236.06474
• Monoisotopic Mass: 234.96327582
• SMILES: c1cc2c(cc1)cc(c(n2)Br)C=O
• Canonical SMILES: O=Cc1cc2ccccc2nc1Br
• InChI: InChI=1S/C10H6BrNO/c11-10-8(6-13)5-7-3-1-2-4-9(7)12-10/h1-6H
• InChIKey: DAYNERCOVQBZRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944906-81-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8176768
• LogD (pH = 7.4): 2.8176775
• Log P: 2.8176775
• Molar Refractivity: 55.0283 cm^3
• Polarizability: 21.604694 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%