2,2,2-trichloro-1-(4,5-dichloro-1H-pyrrol-2-yl)ethan-1-one

• ChemBase ID: 252897
• Molecular Formular: C6H2Cl5NO
• Molecular Mass: 281.35118
• Monoisotopic Mass: 278.85790209
• SMILES: c1(C(=O)C(Cl)(Cl)Cl)[nH]c(c(c1)Cl)Cl
• Canonical SMILES: Clc1[nH]c(cc1Cl)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C6H2Cl5NO/c7-2-1-3(12-5(2)8)4(13)6(9,10)11/h1,12H
• InChIKey: DEHSTKSFGUBTLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-(4,5-dichloro-1H-pyrrol-2-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trichloro-1-(4,5-dichloro-1H-pyrrol-2-yl)ethanone
• Synonyms: 2,2,2-trichloro-1-(4,5-dichloro-1H-pyrrol-2-yl)ethanone

Database IDs

• CAS Number: 50371-51-2
• MDL Number: MFCD08691219
• PubChem SID: 164308807
• PubChem CID: 16227495

CALCULATED PROPERTIES

• Acid pKa: 9.146206
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.206181
• LogD (pH = 7.4): 3.199499
• Log P: 3.206267
• Molar Refractivity: 56.2224 cm^3
• Polarizability: 21.5406 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 3.916

Product Information

• Purity: 95%