6-chloro-1H-indole-2-carbaldehyde

• ChemBase ID: 291959
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: Clc1cc2c(cc([nH]2)C=O)cc1
• Canonical SMILES: O=Cc1cc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C9H6ClNO/c10-7-2-1-6-3-8(5-12)11-9(6)4-7/h1-5,11H
• InChIKey: GSSNKPINGXEIFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 6-chloro-1H-indole-2-carbaldehyde
• Synonyms: 6-Chloro-1H-indole-2-carbaldehyde

Database IDs

• CAS Number: 53590-59-3
• PubChem SID: 180677490
• PubChem CID: 16115152

CALCULATED PROPERTIES

• Acid pKa: 12.400249
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3085558
• LogD (pH = 7.4): 2.308552
• Log P: 2.3085558
• Molar Refractivity: 48.4108 cm^3
• Polarizability: 19.294674 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%