octahydro-2-benzofuran-1,3-dione

• ChemBase ID: 302632
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: C1CCC2C(C1)C(=O)OC2=O
• Canonical SMILES: O=C1OC(=O)C2C1CCCC2
• InChI: InChI=1S/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2
• InChIKey: MUTGBJKUEZFXGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: hexahydrophthalic anhydride
• Synonyms: Hexahydrophthalic anhydride; 1,2-Cyclohexanedicarboxylic anhydride, cis + trans; 1,2-环己二酸酐, 顺式和反式

Database IDs

• CAS Number: 85-42-7
• EC Number: 201-604-9
• MDL Number: MFCD00064863
• Beilstein Number: 83213

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.247073
• LogD (pH = 7.4): 1.247073
• Log P: 1.247073
• Molar Refractivity: 36.8804 cm^3
• Polarizability: 14.908308 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-34°C
• Boiling Point: 158°C/17mm
• Flash Point: 275°C(527°F)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X
• Risk Statements: 41-42/43
• Safety Statements: 23-24-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS08
• GHS Hazard statements: H334-H317-H318
• GHS Precautionary statements: P285-P261-P305+P351+P338-P302+P352-P321-P501A

Product Information

• Purity: 97%