2-chloro-1H-indole-3-carbaldehyde

• ChemBase ID: 15864
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: c1(c([nH]c2c1cccc2)Cl)C=O
• Canonical SMILES: O=Cc1c(Cl)[nH]c2c1cccc2
• InChI: InChI=1S/C9H6ClNO/c10-9-7(5-12)6-3-1-2-4-8(6)11-9/h1-5,11H
• InChIKey: XYSSNBNFOBVMAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-1H-indole-3-carbaldehyde
• Synonyms: 2-Chloro-1H-indole-3-carbaldehyde; 2-Chloro-3-formyl-1H-indole; 2-Chloro-1H-indole-3-carboxaldehyde

Database IDs

• CAS Number: 5059-30-3
• MDL Number: MFCD00111620
• PubChem SID: 160979171
• PubChem CID: 314791

CALCULATED PROPERTIES

• Acid pKa: 10.892093
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.103564
• LogD (pH = 7.4): 2.1034427
• Log P: 2.1035655
• Molar Refractivity: 48.5344 cm^3
• Polarizability: 19.32709 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-212°C; 229 °C

Safety Information

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

Product Information

• Purity: >95%; 95%; 97%