4-oxatricyclo[5.2.2.02,6]undec-2(6)-ene-3,5-dione

• ChemBase ID: 302423
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C1CC2CCC1C1=C2C(=O)OC1=O
• Canonical SMILES: O=C1OC(=O)C2=C1C1CCC2CC1
• InChI: InChI=1S/C10H10O3/c11-9-7-5-1-2-6(4-3-5)8(7)10(12)13-9/h5-6H,1-4H2
• InChIKey: ZECOOENHOVXEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxatricyclo[5.2.2.0^2,^6]undec-2(6)-ene-3,5-dione
• IUPAC Traditional name: 4-oxatricyclo[5.2.2.0^2,^6]undec-2(6)-ene-3,5-dione
• Synonyms: 4,5,6,7-Tetrahydro-4,7-ethanoisobenzofuran-1,3-dione; Bicyclo[2.2.2]oct-2-ene-2,3-dicarboxylic anhydride; 双环[2.2.2]辛-2-烯-2,3-二甲酸酐

Database IDs

• CAS Number: 151813-29-5
• MDL Number: MFCD01318101
• Beilstein Number: 167495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.886749
• LogD (pH = 7.4): 1.886749
• Log P: 1.886749
• Molar Refractivity: 44.8106 cm^3
• Polarizability: 17.601458 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%