2-chloro-1-(1H-indol-3-yl)ethan-1-one

• ChemBase ID: 17853
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: c12c(c[nH]c1cccc2)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C10H8ClNO/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,12H,5H2
• InChIKey: LLZQFAXTCYDVTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(1H-indol-3-yl)ethanone
• Synonyms: 2-Chloro-1-(1H-indol-3-yl)-ethanone; 2-chloro-1-(1H-indol-3-yl)ethanone

Database IDs

• CAS Number: 28755-03-5
• MDL Number: MFCD00464796
• PubChem SID: 160981160
• PubChem CID: 152961

CALCULATED PROPERTIES

• Acid pKa: 13.178627
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.166999
• LogD (pH = 7.4): 2.1669984
• Log P: 2.166999
• Molar Refractivity: 52.3005 cm^3
• Polarizability: 21.087996 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 2.092

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%