PHTHALIDE-3-ACETIC ACID

The 1-Isobenzofuranaceticacid, 1,3-dihydro-3-oxo-, with the CAS registry number 4743-58-2, is also known as Isobenzofuran-1-one-3-acetic acid. This chemical's molecular formula is C₁₀H₈O₄ and molecular weight is 192.1681. What's more, its systematic name is called (3-Oxo-1,3-dihydro-2-benzofuran-1-yl)acetic acid.

Physical properties about this chemical are: (1)ACD/LogP: 0.53; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.98; (4)ACD/LogD (pH 7.4): -2.71; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.43; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 46.44 cm³; (15)Molar Volume: 138.2 cm³; (16)Polarizability: 18.41×10^-24 cm³; (17)Surface Tension: 56 dyne/cm; (18)density: 1.389 g/cm³; (19)Flash Point: 184.1 °C; (20)Enthalpy of Vaporization: 73.48 kJ/mol; (21)Boiling Point: 440.1 °C at 760 mmHg; (22)Vapour Pressure: 1.6E-08 mmHg at 25 °C; (23)Melting Point: 151-152 °C.

Preparation of 1-Isobenzofuranaceticacid, 1,3-dihydro-3-oxo-: this chemical can be prepared by Phthalidyl-acetic acid ethyl ester.

This reaction needs reagent 2N HCl and heating. The reaction time is 30 min. The yield is 90 %.

Uses of 1-Isobenzofuranaceticacid, 1,3-dihydro-3-oxo-: it is used to produce other chemicals. For example, it can react with Sulfuric acid dimethyl ester to get (3-Oxo-1,3-dihydro-isobenzofuran-1-yl)-acetic acid methyl ester.

The reaction needs reagent K₂CO₃ and solvent Acetone in the condition of heating for 5 hours. The yield is 68 %.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1OC(c2ccccc12)CC(=O)O
(2) InChI: InChI=1/C10H8O4/c11-9(12)5-8-6-3-1-2-4-7(6)10(13)14-8/h1-4,8H,5H2,(H,11,12)
(3) InChIKey: FJWKEFBYCZSVNZ-UHFFFAOYAR