2,2,2-trichloro-1-[4-(2,4-dichlorobenzoyl)-1H-pyrrol-2-yl]ethan-1-one

• ChemBase ID: 40213
• Molecular Formular: C13H6Cl5NO2
• Molecular Mass: 385.45724
• Monoisotopic Mass: 382.88411684
• SMILES: c1(C(=O)c2c(cc(cc2)Cl)Cl)cc(C(=O)C(Cl)(Cl)Cl)[nH]c1
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C13H6Cl5NO2/c14-7-1-2-8(9(15)4-7)11(20)6-3-10(19-5-6)12(21)13(16,17)18/h1-5,19H
• InChIKey: QDTMBTZTNZTGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00141844
• PubChem SID: 162044976
• PubChem CID: 2768554

CALCULATED PROPERTIES

• Acid pKa: 10.200181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.950601
• LogD (pH = 7.4): 4.9499474
• Log P: 4.950609
• Molar Refractivity: 86.7968 cm^3
• Polarizability: 32.973717 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179 °C; 177-179°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%