1,3-oxazolidine-2,5-dione

• ChemBase ID: 150849
• Molecular Formular: C3H3NO3
• Molecular Mass: 101.06082
• Monoisotopic Mass: 101.01129296
• SMILES: C1C(=O)OC(=O)N1
• Canonical SMILES: O=C1NCC(=O)O1
• InChI: InChI=1S/C3H3NO3/c5-2-1-4-3(6)7-2/h1H2,(H,4,6)
• InChIKey: ARAFEULRMHFMDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazolidine-2,5-dione
• IUPAC Traditional name: 1,3-oxazolidine-2,5-dione
• Synonyms: 2,5-Oxazolidinedione; 2,5-oxazolidinedione; 2,5-噁唑烷二酮

Database IDs

• CAS Number: 2185-00-4
• EC Number: 218-570-6
• MDL Number: MFCD00075543
• PubChem SID: 24863041; 162245009
• PubChem CID: 75136

CALCULATED PROPERTIES

• Acid pKa: 11.10251
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7210608
• LogD (pH = 7.4): -0.7211362
• Log P: -0.72105986
• Molar Refractivity: 19.0963 cm^3
• Polarizability: 7.7447042 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C3H3NO3

DETAILS

Sigma Aldrich - 369772

Packaging
1, 5 g in glass bottle