3-Chlorophthalide

This chemical is called 3-Chlorophthalide, and its IUPAC name is 3-chloro-3H-2-benzofuran-1-one. With the molecular formula of C₈H₅ClO₂, its molecular weight is 168.58. The CAS registry number of this chemical is 6295-21-2, and its product category is Phthalides.

Other characteristics of the 3-Chlorophthalide can be summarised as followings: (1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.04; (4)ACD/LogD (pH 7.4): 1.04; (5)ACD/BCF (pH 5.5): 3.62; (6)ACD/BCF (pH 7.4): 3.62; (7)ACD/KOC (pH 5.5): 87.41; (8)ACD/KOC (pH 7.4): 87.41; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 40.62 cm³; (15)Molar Volume: 119.2 cm³; (16)Polarizability: 16.1×10^-24cm³; (17)Surface Tension: 48.5 dyne/cm; (18)Density: 1.41 g/cm³; (19)Flash Point: 161.2 °C; (20)Enthalpy of Vaporization: 54.28 kJ/mol; (21)Boiling Point: 302.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000981 mmHg at 25°C.

Production method of this chemical: The 3-Chlorophthalide could be obtained by the reactant of 3H-isobenzofuran-1-one. This reaction needs the reagent of SO₂Cl₂, and the solvent of benzene. The yield is 80 %. In addition, this reaction should be taken for 3 hours. The other condition is irradiation.

Uses of this chemical: The 3-Chlorophthalide could react with pyrrolidine, and obtain the 1-(2-Formylbenzoyl)pyrrolidine. This reaction needs the solvent of acetone. The yield is 38 %. In addition, this reaction should be taken for 1 hour at the ambient temperature.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C1OC(Cl)c2ccccc12
2.InChI: InChI=1/C8H5ClO2/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7H
3.InChIKey: GHZPDRVHYHFILK-UHFFFAOYAH