3-(2-chloroacetyl)-1,3-oxazolidin-2-one

• ChemBase ID: 250044
• Molecular Formular: C5H6ClNO3
• Molecular Mass: 163.55904
• Monoisotopic Mass: 163.00362074
• SMILES: N1(C(=O)OCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCOC1=O
• InChI: InChI=1S/C5H6ClNO3/c6-3-4(8)7-1-2-10-5(7)9/h1-3H2
• InChIKey: MCQHZKRXGGXTBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(2-chloroacetyl)-1,3-oxazolidin-2-one
• Synonyms: 3-(chloroacetyl)-1,3-oxazolidin-2-one

Database IDs

• MDL Number: MFCD07339059
• PubChem SID: 164305954
• PubChem CID: 4962895

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.16710605
• LogD (pH = 7.4): 0.16710605
• Log P: 0.16710605
• Molar Refractivity: 33.3363 cm^3
• Polarizability: 13.274343 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 17.933842

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): -0.192

Product Information

• Purity: 95%