(2H2)-5,11-dioxatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene-4,6,10,12-tetrone

• ChemBase ID: 138945
• Molecular Formular: C10H2O6
• Molecular Mass: 218.11928
• Monoisotopic Mass: 217.98513778
• SMILES: c1c2c(cc3c1c(=O)oc3=O)c(=O)oc2=O
• Canonical SMILES: O=c1oc(=O)c2c1cc1c(=O)oc(=O)c1c2
• InChI: InChI=1S/C10H2O6/c11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-2H
• InChIKey: ANSXAPJVJOKRDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₂)-5,11-dioxatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8-triene-4,6,10,12-tetrone
• IUPAC Traditional name: (^2H₂)-5,11-dioxatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8-triene-4,6,10,12-tetrone
• Synonyms: Pyromellitic dianhydride-d2; 1,2,4,5-Benzenetetracarboxylic dianhydride-d2; 均苯四甲酸二酐-d2; 1,2,4,5-苯四羧二酸酐-d2

Database IDs

• CAS Number: 106426-63-5
• MDL Number: MFCD00190381
• PubChem SID: 24869161; 162233196
• PubChem CID: 16212985

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8719215
• LogD (pH = 7.4): 0.8719215
• Log P: 0.8719215
• Molar Refractivity: 48.672 cm^3
• Polarizability: 18.083654 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283-286 °C(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 220.10 by atom % calculation
• Empirical Formula (Hill Notation): C10D2O6

DETAILS

Sigma Aldrich - 456330

Packaging
100, 500 mg in glass bottle
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.