5-(trichloroacetyl)-1H-pyrrole-3-carbonitrile

• ChemBase ID: 284183
• Molecular Formular: C7H3Cl3N2O
• Molecular Mass: 237.47052
• Monoisotopic Mass: 235.93109577
• SMILES: C(=O)(c1[nH]cc(c1)C#N)C(Cl)(Cl)Cl
• Canonical SMILES: N#Cc1cc([nH]c1)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C7H3Cl3N2O/c8-7(9,10)6(13)5-1-4(2-11)3-12-5/h1,3,12H
• InChIKey: GZOKBSGKQFQHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trichloroacetyl)-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 5-(trichloroacetyl)-1H-pyrrole-3-carbonitrile
• Synonyms: 5-(trichloroacetyl)-1H-pyrrole-3-carbonitrile

Database IDs

• MDL Number: MFCD20126834
• PubChem SID: 180669714
• PubChem CID: 12730476

CALCULATED PROPERTIES

• Acid pKa: 10.827504
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1392612
• LogD (pH = 7.4): 2.139107
• Log P: 2.1392632
• Molar Refractivity: 52.3333 cm^3
• Polarizability: 19.380781 Å^3
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.214

Product Information

• Purity: 95%