4-bromo-1H-indole-2-carbaldehyde

• ChemBase ID: 292606
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: Brc1cccc2c1cc([nH]2)C=O
• Canonical SMILES: O=Cc1cc2c([nH]1)cccc2Br
• InChI: InChI=1S/C9H6BrNO/c10-8-2-1-3-9-7(8)4-6(5-12)11-9/h1-5,11H
• InChIKey: QMULHCUEKZWWSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 4-bromo-1H-indole-2-carbaldehyde
• Synonyms: 4-Bromo-1H-indole-2-carbaldehyde

Database IDs

• CAS Number: 1368231-70-2
• PubChem SID: 180678137
• PubChem CID: 70701020

CALCULATED PROPERTIES

• Acid pKa: 12.473788
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.473264
• LogD (pH = 7.4): 2.4732606
• Log P: 2.473264
• Molar Refractivity: 51.2288 cm^3
• Polarizability: 20.155682 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%