4-chloro-1H-indole-3-carbaldehyde

• ChemBase ID: 66317
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: [nH]1cc(c2c(cccc12)Cl)C=O
• Canonical SMILES: O=Cc1c[nH]c2c1c(Cl)ccc2
• InChI: InChI=1S/C9H6ClNO/c10-7-2-1-3-8-9(7)6(5-12)4-11-8/h1-5,11H
• InChIKey: MSYJFNQAVTYKOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 4-chloro-1H-indole-3-carbaldehyde
• Synonyms: 4-chloro-1H-indole-3-carbaldehyde; 4-Chloroindole-3-carbaldehyde; 4-Chloro-1H-indole-3-carboxaldehyde 98%

Database IDs

• CAS Number: 876-72-2
• MDL Number: MFCD05864704
• PubChem SID: 162032055
• PubChem CID: 13499089

CALCULATED PROPERTIES

• Acid pKa: 13.279945
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3885548
• LogD (pH = 7.4): 2.3885543
• Log P: 2.3885548
• Molar Refractivity: 48.5333 cm^3
• Polarizability: 19.30532 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%