2,2-dichloro-1-(2,2,5-trimethyl-1,3-oxazolidin-3-yl)ethan-1-one

• ChemBase ID: 798451
• Molecular Formular: C8H13Cl2NO2
• Molecular Mass: 226.10032
• Monoisotopic Mass: 225.03233402
• SMILES: O1C(N(CC1C)C(=O)C(Cl)Cl)(C)C
• Canonical SMILES: ClC(C(=O)N1CC(OC1(C)C)C)Cl
• InChI: InChI=1S/C8H13Cl2NO2/c1-5-4-11(7(12)6(9)10)8(2,3)13-5/h5-6H,4H2,1-3H3
• InChIKey: YNQSILKYZQZHFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-1-(2,2,5-trimethyl-1,3-oxazolidin-3-yl)ethan-1-one
• IUPAC Traditional name: 2,2-dichloro-1-(2,2,5-trimethyl-1,3-oxazolidin-3-yl)ethanone
• Synonyms: 3-(dichloroacetyl)-2,2,5-trimethyloxazolidine

Database IDs

• CAS Number: 52836-31-4

CALCULATED PROPERTIES

• Acid pKa: 16.449934
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4843632
• LogD (pH = 7.4): 1.4843632
• Log P: 1.4843632
• Molar Refractivity: 52.402 cm^3
• Polarizability: 20.455599 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%