2,2,2-trichloro-1-[4-(4-chlorobenzoyl)-1H-pyrrol-2-yl]ethan-1-one

• ChemBase ID: 40212
• Molecular Formular: C13H7Cl4NO2
• Molecular Mass: 351.01218
• Monoisotopic Mass: 348.92308919
• SMILES: c1(cc(C(=O)C(Cl)(Cl)Cl)[nH]c1)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C13H7Cl4NO2/c14-9-3-1-7(2-4-9)11(19)8-5-10(18-6-8)12(20)13(15,16)17/h1-6,18H
• InChIKey: GDGXABSJTJIFIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00141842
• PubChem SID: 162044975
• PubChem CID: 2768553

CALCULATED PROPERTIES

• Acid pKa: 10.264737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3465576
• LogD (pH = 7.4): 4.345994
• Log P: 4.346565
• Molar Refractivity: 81.992 cm^3
• Polarizability: 30.994488 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197 °C; 195-197°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%