1-(4-acetyl-1-methyl-1H-pyrrol-2-yl)-2,2,2-trichloroethan-1-one

• ChemBase ID: 240742
• Molecular Formular: C9H8Cl3NO2
• Molecular Mass: 268.52432
• Monoisotopic Mass: 266.96206154
• SMILES: c1(C(=O)C(Cl)(Cl)Cl)n(cc(c1)C(=O)C)C
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)c1cc(cn1C)C(=O)C
• InChI: InChI=1S/C9H8Cl3NO2/c1-5(14)6-3-7(13(2)4-6)8(15)9(10,11)12/h3-4H,1-2H3
• InChIKey: GZQIPVIARZLFFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetyl-1-methyl-1H-pyrrol-2-yl)-2,2,2-trichloroethan-1-one
• IUPAC Traditional name: 1-(4-acetyl-1-methylpyrrol-2-yl)-2,2,2-trichloroethanone
• Synonyms: 1-(4-acetyl-1-methyl-1H-pyrrol-2-yl)-2,2,2-trichloroethan-1-one

Database IDs

• MDL Number: MFCD00141901
• PubChem SID: 164296652
• PubChem CID: 4266226

CALCULATED PROPERTIES

• Acid pKa: 15.746453
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0644906
• LogD (pH = 7.4): 2.0644906
• Log P: 2.0644906
• Molar Refractivity: 61.9112 cm^3
• Polarizability: 23.01446 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 2.325

Product Information

• Purity: 95%