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1-Isobenzofuranaceticacid, 1,3-dihydro-3-oxo-

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Name

1-Isobenzofuranaceticacid, 1,3-dihydro-3-oxo-

EINECS N/A
CAS No. 4743-58-2 Density 1.389 g/cm3
PSA 63.60000 LogP 1.37280
Solubility N/A Melting Point 151-152 °C
Formula C10H8O4 Boiling Point 440.1 °C at 760 mmHg
Molecular Weight 192.171 Flash Point 184.1 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 4743-58-2 (PHTHALIDE-3-ACETIC ACID) Hazard Symbols IrritantXi
Synonyms

Isobenzofuran-1-one-3-acetic acid;

Article Data 3

1-Isobenzofuranaceticacid, 1,3-dihydro-3-oxo- Specification

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.

1-Isobenzofuranaceticacid, 1,3-dihydro-3-oxo- 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.

1-Isobenzofuranaceticacid, 1,3-dihydro-3-oxo- 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

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