1-(4-acetyl-1H-pyrrol-2-yl)-2,2,2-trichloroethan-1-one

• ChemBase ID: 42643
• Molecular Formular: C8H6Cl3NO2
• Molecular Mass: 254.49774
• Monoisotopic Mass: 252.94641148
• SMILES: c1(C(=O)C(Cl)(Cl)Cl)cc(c[nH]1)C(=O)C
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)c1[nH]cc(c1)C(=O)C
• InChI: InChI=1S/C8H6Cl3NO2/c1-4(13)5-2-6(12-3-5)7(14)8(9,10)11/h2-3,12H,1H3
• InChIKey: OEXMOGNTZJXVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetyl-1H-pyrrol-2-yl)-2,2,2-trichloroethan-1-one
• IUPAC Traditional name: 1-(4-acetyl-1H-pyrrol-2-yl)-2,2,2-trichloroethanone
• Synonyms: 1-(4-Acetyl-1H-pyrrol-2-yl)-2,2,2-trichloro-1-ethanone; 1-(4-acetyl-1H-pyrrol-2-yl)-2,2,2-trichloroethanone

Database IDs

• CAS Number: 72652-34-7
• MDL Number: MFCD03001304
• PubChem SID: 162047406
• PubChem CID: 2764528

CALCULATED PROPERTIES

• Acid pKa: 10.303723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8408079
• LogD (pH = 7.4): 1.8402929
• Log P: 1.8408145
• Molar Refractivity: 57.0145 cm^3
• Polarizability: 21.280903 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C; 201 - 203 °C; 201-203°C
• Hydrophobicity(logP): 2.138

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%