6-bromo-1H-indole-2-carbaldehyde

• ChemBase ID: 43637
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: [nH]1c2c(cc1C=O)ccc(c2)Br
• Canonical SMILES: O=Cc1cc2c([nH]1)cc(cc2)Br
• InChI: InChI=1S/C9H6BrNO/c10-7-2-1-6-3-8(5-12)11-9(6)4-7/h1-5,11H
• InChIKey: IGZHNWFLHSANSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 6-bromo-1H-indole-2-carbaldehyde
• Synonyms: 6-Bromo-1H-indole-2-carbaldehyde; 6-Bromo-2-formyl-1H-indole; 6-Bromo-1H-indole-2-carboxaldehyde

Database IDs

• CAS Number: 105191-12-6
• MDL Number: MFCD06738308
• PubChem SID: 162048400
• PubChem CID: 13567958

CALCULATED PROPERTIES

• Acid pKa: 12.493507
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.473264
• LogD (pH = 7.4): 2.4732609
• Log P: 2.473264
• Molar Refractivity: 51.2288 cm^3
• Polarizability: 20.152157 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183 °C; 181-183°C
• Hydrophobicity(logP): 2.899

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%; 98%