7-bromo-1H-indole-3-carbaldehyde

• ChemBase ID: 87628
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: [nH]1cc(c2cccc(c12)Br)C=O
• Canonical SMILES: O=Cc1c[nH]c2c1cccc2Br
• InChI: InChI=1S/C9H6BrNO/c10-8-3-1-2-7-6(5-12)4-11-9(7)8/h1-5,11H
• InChIKey: MGPMWCBAOQWENZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 7-bromo-1H-indole-3-carbaldehyde
• Synonyms: 7-Bromo-3-formyl-1H-indole

Database IDs

• CAS Number: 115666-21-2
• MDL Number: MFCD06657151
• PubChem SID: 162074668
• PubChem CID: 14059148

CALCULATED PROPERTIES

• Acid pKa: 12.636773
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5532627
• LogD (pH = 7.4): 2.5532603
• Log P: 2.5532627
• Molar Refractivity: 51.3513 cm^3
• Polarizability: 20.159431 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%