7-chloro-1H-indole-3-carbaldehyde

• ChemBase ID: 22327
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: [nH]1cc(c2cccc(c12)Cl)C=O
• Canonical SMILES: O=Cc1c[nH]c2c1cccc2Cl
• InChI: InChI=1S/C9H6ClNO/c10-8-3-1-2-7-6(5-12)4-11-9(7)8/h1-5,11H
• InChIKey: NHJNOJSRXQVQRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 7-chloro-1H-indole-3-carbaldehyde
• Synonyms: 7-Chloroindole-3-carboxaldehyde; 7-Chloro-1H-indole-3-carboxaldehyde

Database IDs

• MDL Number: MFCD06657153
• PubChem SID: 160985634
• PubChem CID: 643958

CALCULATED PROPERTIES

• Acid pKa: 12.4495
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3885548
• LogD (pH = 7.4): 2.388551
• Log P: 2.3885548
• Molar Refractivity: 48.5333 cm^3
• Polarizability: 19.311907 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, KEEP COLD
• TSCA Listed: false

Product Information

• Purity: 98%