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

• ChemBase ID: 40960
• Molecular Formular: C14H10Cl3NO2
• Molecular Mass: 330.5937
• Monoisotopic Mass: 328.97771161
• SMILES: c1(cc(C(=O)C(Cl)(Cl)Cl)[nH]c1)C(=O)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1C(=O)c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C14H10Cl3NO2/c1-8-4-2-3-5-10(8)12(19)9-6-11(18-7-9)13(20)14(15,16)17/h2-7,18H,1H3
• InChIKey: WJXBBLVZJDSQMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00141876
• PubChem SID: 162045723
• PubChem CID: 2763730

CALCULATED PROPERTIES

• Molar Refractivity: 82.2284 cm^3
• Polarizability: 30.796135 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.2605095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2559342
• LogD (pH = 7.4): 4.2553654
• Log P: 4.2559414

PROPERTIES

Physical Property

• Melting Point: 149 - 151 °C; 149-151°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%