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

• ChemBase ID: 251916
• Molecular Formular: C9H7Cl4NO2
• Molecular Mass: 302.96938
• Monoisotopic Mass: 300.92308919
• SMILES: c1(C(=O)C(Cl)(Cl)Cl)n(cc(c1)C(=O)CCl)C
• Canonical SMILES: ClCC(=O)c1cc(n(c1)C)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C9H7Cl4NO2/c1-14-4-5(7(15)3-10)2-6(14)8(16)9(11,12)13/h2,4H,3H2,1H3
• InChIKey: XVSQHCMJCFAFSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07838427
• PubChem SID: 164307826
• PubChem CID: 8899732

CALCULATED PROPERTIES

• Acid pKa: 15.021476
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6018343
• LogD (pH = 7.4): 2.6018343
• Log P: 2.6018343
• Molar Refractivity: 66.6644 cm^3
• Polarizability: 24.949057 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.438

Product Information

• Purity: 95%