4-bromo-1H-indole-3-carbaldehyde

• ChemBase ID: 63887
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c1(c2c([nH]c1)cccc2Br)C=O
• Canonical SMILES: O=Cc1c[nH]c2c1c(Br)ccc2
• InChI: InChI=1S/C9H6BrNO/c10-7-2-1-3-8-9(7)6(5-12)4-11-8/h1-5,11H
• InChIKey: IPAFHZDRYAWZOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 4-bromo-1H-indole-3-carbaldehyde
• Synonyms: 4-bromo-1H-indole-3-carbaldehyde; 4-Bromoindole-3-carboxyaldehyde; 4-Bromo-3-formylindole; 4-Bromo-3-formyl-1H-indole; 4-Bromo-1H-indole-3-carboxaldehyde 98%; 4-BROMOINDOLE-3-CARBOXALDEHYDE

Database IDs

• CAS Number: 98600-34-1
• MDL Number: MFCD05864695
• PubChem SID: 162029626
• PubChem CID: 2763178

CALCULATED PROPERTIES

• Acid pKa: 13.292033
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5532627
• LogD (pH = 7.4): 2.5532622
• Log P: 2.5532627
• Molar Refractivity: 51.3513 cm^3
• Polarizability: 20.155584 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C; 179°C
• Hydrophobicity(logP): 2.899

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%