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

• ChemBase ID: 803925
• Molecular Formular: C12H16Cl3NO3
• Molecular Mass: 328.61934
• Monoisotopic Mass: 327.01957642
• SMILES: n1(c(ccc1)C(=O)C(Cl)(Cl)Cl)CC(OCC)OCC
• Canonical SMILES: CCOC(Cn1cccc1C(=O)C(Cl)(Cl)Cl)OCC
• InChI: InChI=1S/C12H16Cl3NO3/c1-3-18-10(19-4-2)8-16-7-5-6-9(16)11(17)12(13,14)15/h5-7,10H,3-4,8H2,1-2H3
• InChIKey: JEWBPPYQIWODOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-[1-(2,2-diethoxyethyl)-1H-pyrrol-2-yl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trichloro-1-[1-(2,2-diethoxyethyl)pyrrol-2-yl]ethanone
• Synonyms: 1-(2,2-DIETHOXYETHYL)-2-TRICHLOROACETYLPYRROLE

Database IDs

• CAS Number: 136927-43-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4523861
• LogD (pH = 7.4): 3.4523861
• Log P: 3.4523861
• Molar Refractivity: 77.8302 cm^3
• Polarizability: 29.829771 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%