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

• ChemBase ID: 31110
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: c1(c[nH]c2c1cccc2)C(=O)C(Cl)C
• Canonical SMILES: CC(C(=O)c1c[nH]c2c1cccc2)Cl
• InChI: InChI=1S/C11H10ClNO/c1-7(12)11(14)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3
• InChIKey: ITKRRBMAMUDWMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17380-07-3
• MDL Number: MFCD06358668
• PubChem SID: 160994417
• PubChem CID: 4868392

CALCULATED PROPERTIES

• Acid pKa: 13.147348
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7357633
• LogD (pH = 7.4): 2.7357626
• Log P: 2.7357633
• Molar Refractivity: 56.7944 cm^3
• Polarizability: 22.932587 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 2.621

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%