2,5-dihydro(2-13C)furan-2,5-dione

• ChemBase ID: 134848
• Molecular Formular: C4H2O3
• Molecular Mass: 99.04953484
• Monoisotopic Mass: 99.00374876
• SMILES: C1=C[13C](=O)OC1=O
• Canonical SMILES: O=[13C]1C=CC(=O)O1
• InChI: InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H/i3+1
• InChIKey: FPYJFEHAWHCUMM-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dihydro(2-^1^3C)furan-2,5-dione
• IUPAC Traditional name: (2-^1^3C)furan-2,5-dione
• Synonyms: Maleic anhydride-1-13C; 马来酸酐-1-13C

Database IDs

• CAS Number: 68261-15-4
• MDL Number: MFCD01075494
• PubChem SID: 162229124
• PubChem CID: 71308941

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(lit.)
• Boiling Point: 200 °C(lit.)
• Mass Shift: M+1

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 99.05 by atom % calculation
• Empirical Formula (Hill Notation): 13CC3H2O3

DETAILS

Sigma Aldrich - 589616

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.