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

• ChemBase ID: 250572
• Molecular Formular: C8H5Cl4NO2
• Molecular Mass: 288.9428
• Monoisotopic Mass: 286.90743913
• SMILES: c1(C(=O)C(Cl)(Cl)Cl)cc(c[nH]1)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C8H5Cl4NO2/c9-2-6(14)4-1-5(13-3-4)7(15)8(10,11)12/h1,3,13H,2H2
• InChIKey: UBIRILZFSIUJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07352247
• PubChem SID: 164306482
• PubChem CID: 7131245

CALCULATED PROPERTIES

• Acid pKa: 10.085472
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3781474
• LogD (pH = 7.4): 2.3772967
• Log P: 2.3781583
• Molar Refractivity: 61.7677 cm^3
• Polarizability: 23.221739 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 2.251

Product Information

• Purity: 95%