6-chloro-1H-indole-3-carbaldehyde

• ChemBase ID: 76941
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: [nH]1cc(c2c1cc(cc2)Cl)C=O
• Canonical SMILES: O=Cc1c[nH]c2c1ccc(c2)Cl
• InChI: InChI=1S/C9H6ClNO/c10-7-1-2-8-6(5-12)4-11-9(8)3-7/h1-5,11H
• InChIKey: CTNIXLBHXMSZKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 6-chloro-1H-indole-3-carbaldehyde
• Synonyms: 6-Chloroindole-3-carboxaldehyde; 6-chloro-1H-indole-3-carbaldehyde; 6-Chloro-3-formyl-1H-indole; 6-Chloro-1H-indole-3-carboxaldehyde; 6-Chloro-3-indolecarboxaldehyde

Database IDs

• CAS Number: 703-82-2
• MDL Number: MFCD06657152
• PubChem SID: 162041840
• PubChem CID: 12614669

CALCULATED PROPERTIES

• Acid pKa: 13.174503
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3885548
• LogD (pH = 7.4): 2.388554
• Log P: 2.3885548
• Molar Refractivity: 48.5333 cm^3
• Polarizability: 19.29446 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.749

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 95%; 95+%; 98%