2,2,2-trichloro-1-{4-[2-(4-chlorophenyl)acetyl]-1H-pyrrol-2-yl}ethan-1-one

• ChemBase ID: 40760
• Molecular Formular: C14H9Cl4NO2
• Molecular Mass: 365.03876
• Monoisotopic Mass: 362.93873925
• SMILES: c1(C(=O)C(Cl)(Cl)Cl)cc(c[nH]1)C(=O)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CC(=O)c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C14H9Cl4NO2/c15-10-3-1-8(2-4-10)5-12(20)9-6-11(19-7-9)13(21)14(16,17)18/h1-4,6-7,19H,5H2
• InChIKey: QFLUPJLSLJIZJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-{4-[2-(4-chlorophenyl)acetyl]-1H-pyrrol-2-yl}ethan-1-one
• IUPAC Traditional name: 2,2,2-trichloro-1-{4-[2-(4-chlorophenyl)acetyl]-1H-pyrrol-2-yl}ethanone
• Synonyms: 2,2,2-Trichloro-1-{4-[2-(4-chlorophenyl)acetyl]-1H-pyrrol-2-yl}-1-ethanone

Database IDs

• MDL Number: MFCD00173091
• PubChem SID: 162045523
• PubChem CID: 2763633

CALCULATED PROPERTIES

• Acid pKa: 10.212182
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.279191
• LogD (pH = 7.4): 4.278555
• Log P: 4.279199
• Molar Refractivity: 86.5412 cm^3
• Polarizability: 32.657856 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 150 °C; 147-150°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%