2,6-dichloro-1H-indole-3-carbaldehyde

• ChemBase ID: 801102
• Molecular Formular: C9H5Cl2NO
• Molecular Mass: 214.0481
• Monoisotopic Mass: 212.97481915
• SMILES: c1(c(c2ccc(cc2[nH]1)Cl)C=O)Cl
• Canonical SMILES: O=Cc1c(Cl)[nH]c2c1ccc(c2)Cl
• InChI: InChI=1S/C9H5Cl2NO/c10-5-1-2-6-7(4-13)9(11)12-8(6)3-5/h1-4,12H
• InChIKey: YGTHCRGLBQSIBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 2,6-dichloro-1H-indole-3-carbaldehyde
• Synonyms: 2,6-DICHLORO-1H-INDOLE-3-CARBALDEHYDE

Database IDs

• CAS Number: 69111-62-2

CALCULATED PROPERTIES

• Acid pKa: 10.527482
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7076066
• LogD (pH = 7.4): 2.7073262
• Log P: 2.7076101
• Molar Refractivity: 53.3392 cm^3
• Polarizability: 21.20593 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%