1,4-CYCLOHEXADIENE-1,2-DICARBOXYLIC ANHYDRIDE

The 1,3-Isobenzofurandione,4,7-dihydro-, with the CAS registry number 4773-89-1, is also known as 1,4-Cyclohexadiene-1,2-dicarboxylic Anhydride. This chemical's molecular formula is C₈H₆O₃ and molecular weight is 150.1314. What's more, both its IUPAC name and systematic name are the same which is 4,7-Dihydro-2-benzofuran-1,3-dione.

Physical properties about this chemical are: (1)ACD/LogP: 1.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.01; (4)ACD/LogD (pH 7.4): 1.01; (5)ACD/BCF (pH 5.5): 3.45; (6)ACD/BCF (pH 7.4): 3.45; (7)ACD/KOC (pH 5.5): 84.41; (8)ACD/KOC (pH 7.4): 84.41; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.571; (14)Molar Refractivity: 36.33 cm³; (15)Molar Volume: 110.4 cm³; (16)Polarizability: 14.4×10^-24 cm³; (17)Surface Tension: 47.3 dyne/cm; (18)Density: 1.35 g/cm³; (19)Flash Point: 156.3 °C; (20)Enthalpy of Vaporization: 55.76 kJ/mol; (21)Boiling Point: 316.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000414 mmHg at 25 °C.

Preparation of 1,3-Isobenzofurandione,4,7-dihydro-: this chemical can be prepared by Cyclohexa-1,4-diene-1,2-dicarboxylic acid di-tert-butyl ester. This reaction needs reagent p-TsOH at temperature of 100 °C. In addition, the reaction time is 45 mins. The yield is 99%.

Use of 1,3-Isobenzofurandione,4,7-dihydro-: it is used to produce other chemicals. For example, it is used to produce 2,3,4,5-Tetramethyltricyclo[4.4.0.02,5]deca-3,8-dien-1,6-dicarbonsaeureanhydrid. The reaction occurs with reagent Hg and solvent Benzene for 48 hours. The yield is 52%.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C\1OC(=O)/C2=C/1C/C=C\C2
(2) InChI: InChI=1/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2H,3-4H2
(3) InChIKey: XCGJCRKHWHYKIE-UHFFFAOYAW