4-methylmorpholine-2,6-dione

• ChemBase ID: 143524
• Molecular Formular: C5H7NO3
• Molecular Mass: 129.11398
• Monoisotopic Mass: 129.04259309
• SMILES: CN1CC(=O)OC(=O)C1
• Canonical SMILES: CN1CC(=O)OC(=O)C1
• InChI: InChI=1S/C5H7NO3/c1-6-2-4(7)9-5(8)3-6/h2-3H2,1H3
• InChIKey: FGQJBZHMORPBRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylmorpholine-2,6-dione
• IUPAC Traditional name: 4-methylmorpholine-2,6-dione
• Synonyms: MIDA anhydride; 4-Methylmorpholine-2,6-dione

Database IDs

• CAS Number: 13480-36-9
• MDL Number: MFCD18886023
• PubChem SID: 162237743
• PubChem CID: 14320324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7260678
• LogD (pH = 7.4): -0.71977276
• Log P: -0.71969193
• Molar Refractivity: 28.9519 cm^3
• Polarizability: 11.683097 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-45 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H7NO3

DETAILS

Sigma Aldrich - 734217

Packaging
1 g in glass bottle