4-(trichloroacetyl)-1H-pyrrole-2-carbonitrile

• ChemBase ID: 247467
• Molecular Formular: C7H3Cl3N2O
• Molecular Mass: 237.47052
• Monoisotopic Mass: 235.93109577
• SMILES: c1(C(=O)C(Cl)(Cl)Cl)cc([nH]c1)C#N
• Canonical SMILES: N#Cc1[nH]cc(c1)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C7H3Cl3N2O/c8-7(9,10)6(13)4-1-5(2-11)12-3-4/h1,3,12H
• InChIKey: DQVDDSXYXYNLCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trichloroacetyl)-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-(trichloroacetyl)-1H-pyrrole-2-carbonitrile
• Synonyms: 4-(trichloroacetyl)-1H-pyrrole-2-carbonitrile

Database IDs

• MDL Number: MFCD19981427
• PubChem SID: 164303377
• PubChem CID: 12415102

CALCULATED PROPERTIES

• Acid pKa: 10.211231
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.139255
• LogD (pH = 7.4): 2.138618
• Log P: 2.1392632
• Molar Refractivity: 52.3333 cm^3
• Polarizability: 19.382114 Å^3
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.214

Product Information

• Purity: 95%