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

• ChemBase ID: 39809
• Molecular Formular: C13H14Cl3NO2
• Molecular Mass: 322.61476
• Monoisotopic Mass: 321.00901173
• SMILES: c1(cc(C(=O)C(Cl)(Cl)Cl)[nH]c1)C(=O)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl)C1CCCCC1
• InChI: InChI=1S/C13H14Cl3NO2/c14-13(15,16)12(19)10-6-9(7-17-10)11(18)8-4-2-1-3-5-8/h6-8,17H,1-5H2
• InChIKey: RPRAWHDYGHHKOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07698575
• PubChem SID: 161003116
• PubChem CID: 7062026

CALCULATED PROPERTIES

• Acid pKa: 10.228075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.954309
• LogD (pH = 7.4): 3.953696
• Log P: 3.9543166
• Molar Refractivity: 78.2167 cm^3
• Polarizability: 29.649172 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191 °C; 189-191°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%