5-(1,3-dioxo-1,3-dihydro-2-benzofuran-5-carbonyl)-1,3-dihydro-2-benzofuran-1,3-dione

• ChemBase ID: 134728
• Molecular Formular: C17H6O7
• Molecular Mass: 323.21799484
• Monoisotopic Mass: 323.01470737
• SMILES: c1cc2c(cc1[13C](=O)c1ccc3c(c1)C(=O)OC3=O)C(=O)OC2=O
• Canonical SMILES: O=[13C](c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C17H6O7/c18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20/h1-6H/i13+1
• InChIKey: VQVIHDPBMFABCQ-KCKQSJSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-dioxo-1,3-dihydro-2-benzofuran-5-carbonyl)-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione
• Synonyms: Benzophenone-α-13C-3,3′,4,4′-tetracarboxylic dianhydride; 二苯甲酮-α-13C-3,3′,4,4′-四甲酸二酐

Database IDs

• CAS Number: 286425-35-2
• MDL Number: MFCD00190276
• PubChem SID: 162229004
• PubChem CID: 71308882

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3312745
• LogD (pH = 7.4): 2.3312745
• Log P: 2.3312745
• Molar Refractivity: 79.2475 cm^3
• Polarizability: 29.589369 Å^3
• Polar Surface Area: 103.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-226 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37
• Safety Statements: 25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 335.23 by atom % calculation
• Empirical Formula (Hill Notation): 13CC17H6O7

DETAILS

Sigma Aldrich - 586919

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.