5,6-dichloro-1H-indole-2-carbaldehyde

• ChemBase ID: 280328
• Molecular Formular: C9H5Cl2NO
• Molecular Mass: 214.0481
• Monoisotopic Mass: 212.97481915
• SMILES: [nH]1c2c(cc1C=O)cc(c(c2)Cl)Cl
• Canonical SMILES: O=Cc1[nH]c2c(c1)cc(c(c2)Cl)Cl
• InChI: InChI=1S/C9H5Cl2NO/c10-7-2-5-1-6(4-13)12-9(5)3-8(7)11/h1-4,12H
• InChIKey: QRJWIYNNJOIYIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 5,6-dichloro-1H-indole-2-carbaldehyde
• Synonyms: 5,6-dichloro-1H-indole-2-carbaldehyde

Database IDs

• MDL Number: MFCD09802225
• PubChem SID: 180665859
• PubChem CID: 10846277

CALCULATED PROPERTIES

• Acid pKa: 12.43146
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9126005
• LogD (pH = 7.4): 2.9125972
• Log P: 2.9126005
• Molar Refractivity: 53.2156 cm^3
• Polarizability: 21.205715 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 3.372

Product Information

• Purity: 95%