2,5-dihydro(2,3,4,5-13C4)furan-2,5-dione

• ChemBase ID: 135628
• Molecular Formular: C4H2O3
• Molecular Mass: 102.02749935
• Monoisotopic Mass: 102.01381328
• SMILES: [13CH]1=[13CH][13C](=O)O[13C]1=O
• Canonical SMILES: O=[13C]1[13CH]=[13CH][13C](=O)O1
• InChI: InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H/i1+1,2+1,3+1,4+1
• InChIKey: FPYJFEHAWHCUMM-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dihydro(2,3,4,5-^1^3C₄)furan-2,5-dione
• IUPAC Traditional name: (2,3,4,5-^1^3C₄)furan-2,5-dione
• Synonyms: Maleic anhydride-13C4; 2,5-Furandione-13C4; Dihydro-2,5-dioxofuran-13C4; cis-Butenedioic Anhydride-13C4; Maleic Anhydride-13C4; 马来酸酐-13C4

Database IDs

• CAS Number: 1161736-58-8
• MDL Number: MFCD10567000
• PubChem SID: 162229901
• PubChem CID: 71309343

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.55992436
• LogD (pH = 7.4): 0.55992436
• Log P: 0.55992436
• Molar Refractivity: 21.4016 cm^3
• Polarizability: 8.099507 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-56 °C
• Boiling Point: 200 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2215
• German water hazard class: 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
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• RID/ADR: UN 2215 8/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 101.99 by atom % calculation
• Empirical Formula (Hill Notation): 13C4H2O3

DETAILS

Sigma Aldrich - 687235

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.

Toronto Research Chemicals - M124402

Labelled Maleic Anhydride. A heterocyclic compound used in the manufacture of unsaturated polyester resins. Maleic Anhydride has a wide range of other applications; it is used in synthetic tensides, insecticides, herbicides and fungicides.

REFERENCES

• Hanafi, W.Z.A. et al.: Plast. Rub. Comp. Proc. Appl., 19, 175 (1993)
• Noma, K. et al.: Shik. Kyok., 36, 225 (1993)
• Augustin, M. et al.: Wissen. Zeitsch., 25, 5 (1993)
• Jiang, Q. et al.: Nongyao, 49, 257 (1993)