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

• ChemBase ID: 42650
• Molecular Formular: C10H8Cl3NO2
• Molecular Mass: 280.53502
• Monoisotopic Mass: 278.96206154
• SMILES: c1(cc(C(=O)C(Cl)(Cl)Cl)[nH]c1)C(=O)C1CC1
• Canonical SMILES: O=C(c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl)C1CC1
• InChI: InChI=1S/C10H8Cl3NO2/c11-10(12,13)9(16)7-3-6(4-14-7)8(15)5-1-2-5/h3-5,14H,1-2H2
• InChIKey: FCBQMMMVTVTXNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-(4-cyclopropanecarbonyl-1H-pyrrol-2-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trichloro-1-(4-cyclopropanecarbonyl-1H-pyrrol-2-yl)ethanone
• Synonyms: Cyclopropyl[5-(trichloroacetyl)-1H-pyrrol-3-yl]methanone; 1-[4-(Cyclopropylcarbonyl)-1H-pyrrol-2-yl]ethan-1-one; 4-(Cyclopropylcarbonyl)-2-(trichloroacetyl)-1H-pyrrole; 2,2,2-Trichloro-1-[4-(cyclopropylcarbonyl)-1H-pyrrol-2-yl]-1-ethanone

Database IDs

• MDL Number: MFCD06797389
• PubChem SID: 162047413
• PubChem CID: 2764533

CALCULATED PROPERTIES

• Acid pKa: 10.228066
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6206028
• LogD (pH = 7.4): 2.6199899
• Log P: 2.6206107
• Molar Refractivity: 64.4137 cm^3
• Polarizability: 24.20203 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 219 °C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%