2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethan-1-one

• ChemBase ID: 45164
• Molecular Formular: C6H3Cl3N2O3
• Molecular Mass: 257.45862
• Monoisotopic Mass: 255.92092501
• SMILES: C(=O)(C(Cl)(Cl)Cl)c1[nH]cc(c1)[N+](=O)[O-]
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)c1[nH]cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H3Cl3N2O3/c7-6(8,9)5(12)4-1-3(2-10-4)11(13)14/h1-2,10H
• InChIKey: XFHRTOGIBMVNEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53391-50-7
• MDL Number: MFCD05663491
• PubChem SID: 162049927
• PubChem CID: 7018229

CALCULATED PROPERTIES

• Acid pKa: 8.7633915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2229233
• LogD (pH = 7.4): 2.2054365
• Log P: 2.2231512
• Molar Refractivity: 53.9364 cm^3
• Polarizability: 19.632215 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C; 178 - 179 °C; 178-179°C
• Hydrophobicity(logP): 2.48

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%