(2,5-13C2)oxolane-2,5-dione

• ChemBase ID: 135216
• Molecular Formular: C4H4O3
• Molecular Mass: 102.05806968
• Monoisotopic Mass: 102.02275366
• SMILES: C1C[13C](=O)O[13C]1=O
• Canonical SMILES: O=[13C]1CC[13C](=O)O1
• InChI: InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2/i3+1,4+1
• InChIKey: RINCXYDBBGOEEQ-CQDYUVAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-^1^3C₂)oxolane-2,5-dione
• IUPAC Traditional name: (2,5-^1^3C₂)oxolane-2,5-dione
• Synonyms: Maleic anhydride-1,4-13C2; Succinic anhydride-1,4-13C2; 马来酸酐-1,4-13C2; 琥珀酸酐-1,4-13C2

Database IDs

• CAS Number: 67519-25-9
• MDL Number: MFCD00144722
• PubChem SID: 162229491
• PubChem CID: 10103128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.26431096
• LogD (pH = 7.4): -0.26431096
• Log P: -0.26431096
• Molar Refractivity: 20.3316 cm^3
• Polarizability: 8.355237 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120 °C(lit.); 51-56 °C(lit.)
• Boiling Point: 200 °C(lit.); 261 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2215
• German water hazard class: 1; 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-34-42/43
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H317-H334; H302-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2215 8/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 100.02 by atom % calculation; mol wt 102.04 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C2H2O3; 13C2C2H4O3

DETAILS

Sigma Aldrich - 603902

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Sigma Aldrich - 603937

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.