3-OXO-1,3-DIHYDRO-2-BENZOFURAN-1-CARBOXYLIC ACID

The 1-Isobenzofurancarboxylic acid, 1,3-dihydro-3-oxo-, with the CAS registry number 708-14-5, is also known as 3-Oxo-1H-isobenzofuran-1-carboxylic acid. This chemical's molecular formula is C₉H₆O₄ and molecular weight is 178.14. What's more, its systematic name is 3-oxo-1,3-dihydro-2-benzofuran-1-carboxylic acid. 

Physical properties of 1-Isobenzofurancarboxylic acid, 1,3-dihydro-3-oxo- are: (1)ACD/LogP: 0.12; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 52.6 Å²; (11)Index of Refraction: 1.621; (12)Molar Refractivity: 41.65 cm³; (13)Molar Volume: 118.3 cm³; (14)Polarizability: 16.51×10^-24cm³; (15)Surface Tension: 66.7 dyne/cm; (16)Density: 1.505 g/cm³; (17)Flash Point: 185.5 °C; (18)Enthalpy of Vaporization: 72.58 kJ/mol; (19)Boiling Point: 432.7 °C at 760 mmHg; (20)Vapour Pressure: 2.96E-08 mmHg at 25°C.

Preparation of 1-Isobenzofurancarboxylic acid, 1,3-dihydro-3-oxo-: this chemical can be prepared by methyl 2-hydroxy-2-(2-methoxycarbonylphenyl)acetate by heating. This reaction will need reagent NaOH and solvent H₂O with the reaction time of 2 hours. The yield is about 96%.

Uses of 1-Isobenzofurancarboxylic acid, 1,3-dihydro-3-oxo-: it can be used to produce 10,11-dimethoxy-7,8-dihydro-benzo[4,5]azepino[2,1-a]isoindol-5-one at the temperature of 130 °C. The reaction time is 10 min. The yield is about 35%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C2OC(=O)c1ccccc12
(2)InChI: InChI=1S/C9H6O4/c10-8(11)7-5-3-1-2-4-6(5)9(12)13-7/h1-4,7H,(H,10,11)
(3)InChIKey: FRHBUJIXNLOLOF-UHFFFAOYSA-N