5-bromo-1H-indole-2-carbaldehyde

• ChemBase ID: 34207
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: [nH]1c(cc2c1ccc(c2)Br)C=O
• Canonical SMILES: O=Cc1cc2c([nH]1)ccc(c2)Br
• InChI: InChI=1S/C9H6BrNO/c10-7-1-2-9-6(3-7)4-8(5-12)11-9/h1-5,11H
• InChIKey: CFABANPJKXPUFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 5-bromo-1H-indole-2-carbaldehyde
• Synonyms: 5-Bromo-1H-indole-2-carbaldehyde

Database IDs

• CAS Number: 53590-50-4
• MDL Number: MFCD06738773
• PubChem SID: 160997514
• PubChem CID: 13522462

CALCULATED PROPERTIES

• Acid pKa: 12.675335
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.473264
• LogD (pH = 7.4): 2.4732618
• Log P: 2.473264
• Molar Refractivity: 51.2288 cm^3
• Polarizability: 20.151913 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%