2-chloro-1-(1H-pyrrol-2-yl)ethan-1-one

• ChemBase ID: 231574
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: c1(C(=O)CCl)[nH]ccc1
• Canonical SMILES: ClCC(=O)c1ccc[nH]1
• InChI: InChI=1S/C6H6ClNO/c7-4-6(9)5-2-1-3-8-5/h1-3,8H,4H2
• InChIKey: QWNLFQDHVIUYBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53391-62-1
• MDL Number: MFCD00188580
• PubChem SID: 164287484
• PubChem CID: 255664

CALCULATED PROPERTIES

• Acid pKa: 13.853143
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0681224
• LogD (pH = 7.4): 1.0681223
• Log P: 1.0681224
• Molar Refractivity: 35.8503 cm^3
• Polarizability: 13.637033 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 0.708

Product Information

• Purity: 95%