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

• ChemBase ID: 42406
• Molecular Formular: C10H10Cl3NO2
• Molecular Mass: 282.5509
• Monoisotopic Mass: 280.97771161
• SMILES: c1(C(=O)C(Cl)(Cl)Cl)cc(c[nH]1)C(=O)CCC
• Canonical SMILES: CCCC(=O)c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C10H10Cl3NO2/c1-2-3-8(15)6-4-7(14-5-6)9(16)10(11,12)13/h4-5,14H,2-3H2,1H3
• InChIKey: QKOKEVWDNCJQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 111468-91-8
• MDL Number: MFCD03001293
• PubChem SID: 162047169
• PubChem CID: 2764402

CALCULATED PROPERTIES

• Polarizability: 24.899601 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.266001
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9859118
• LogD (pH = 7.4): 2.9853501
• Log P: 2.985919
• Molar Refractivity: 66.2424 cm^3

PROPERTIES

Physical Property

• Melting Point: 133 - 135 °C; 133-135°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%