2,2,2-trichloro-1-(4-chloro-1H-pyrrol-2-yl)ethan-1-one

• ChemBase ID: 250132
• Molecular Formular: C6H3Cl4NO
• Molecular Mass: 246.90612
• Monoisotopic Mass: 244.89687444
• SMILES: c1(C(=O)C(Cl)(Cl)Cl)cc(c[nH]1)Cl
• Canonical SMILES: Clc1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C6H3Cl4NO/c7-3-1-4(11-2-3)5(12)6(8,9)10/h1-2,11H
• InChIKey: UKLOTOWQAZVCIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-(4-chloro-1H-pyrrol-2-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trichloro-1-(4-chloro-1H-pyrrol-2-yl)ethanone
• Synonyms: 2,2,2-trichloro-1-(4-chloro-1H-pyrrol-2-yl)ethanone

Database IDs

• CAS Number: 72652-31-4
• MDL Number: MFCD07339352
• PubChem SID: 164306042
• PubChem CID: 7130688

CALCULATED PROPERTIES

• Acid pKa: 11.794227
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8872116
• LogD (pH = 7.4): 2.8871949
• Log P: 2.8872116
• Molar Refractivity: 51.4165 cm^3
• Polarizability: 19.50231 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 3.288

Product Information

• Purity: 95%