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

• ChemBase ID: 42141
• Molecular Formular: C14H10Cl3NO2
• Molecular Mass: 330.5937
• Monoisotopic Mass: 328.97771161
• SMILES: c1(cc(C(=O)C(Cl)(Cl)Cl)[nH]c1)C(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C14H10Cl3NO2/c1-8-2-4-9(5-3-8)12(19)10-6-11(18-7-10)13(20)14(15,16)17/h2-7,18H,1H3
• InChIKey: DKPAGTOVPWUQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03001282
• PubChem SID: 162046904
• PubChem CID: 2764284

CALCULATED PROPERTIES

• Acid pKa: 10.269662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2559342
• LogD (pH = 7.4): 4.2553773
• Log P: 4.2559414
• Molar Refractivity: 82.2284 cm^3
• Polarizability: 30.795334 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%