1-[5-(trichloroacetyl)-1H-pyrrol-3-yl]propan-1-one

• ChemBase ID: 40211
• Molecular Formular: C9H8Cl3NO2
• Molecular Mass: 268.52432
• Monoisotopic Mass: 266.96206154
• SMILES: c1(C(=O)C(Cl)(Cl)Cl)cc(c[nH]1)C(=O)CC
• Canonical SMILES: CCC(=O)c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C9H8Cl3NO2/c1-2-7(14)5-3-6(13-4-5)8(15)9(10,11)12/h3-4,13H,2H2,1H3
• InChIKey: LCPFRWWWCIWDTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(trichloroacetyl)-1H-pyrrol-3-yl]propan-1-one
• IUPAC Traditional name: 1-[5-(trichloroacetyl)-1H-pyrrol-3-yl]propan-1-one
• Synonyms: 1-[5-(2,2,2-Trichloroacetyl)-1H-pyrrol-3-yl]-1-propanone

Database IDs

• CAS Number: 111468-90-7
• MDL Number: MFCD00141837
• PubChem SID: 162044974
• PubChem CID: 2768551

CALCULATED PROPERTIES

• Acid pKa: 10.269152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5413432
• LogD (pH = 7.4): 2.5407856
• Log P: 2.5413504
• Molar Refractivity: 61.6414 cm^3
• Polarizability: 23.087994 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192 °C; 190-192°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%