1,3-Isobenzofurandione,4-methyl- (4792-30-7)

The IUPAC name of 3-Methylphthalic anhydride is 4-Methyl-2-benzofuran-1,3-dione. With the CAS registry number 4792-30-7, it is also named as 1,3-Isobenzofurandione,4-methyl-. The product's categories are phthalic acids, esters and derivatives. Besides, it is pale yellow to pale brown crystalline powder and moisture sensitive, which should be stored in closed, dark, ventilated and dry place at ambient temperature. In addition, its molecular formula is C₉H₆O₃ and molecular weight is 162.14.

The other characteristics of this product can be summarized as: (1)EINECS: 225-344-0; (2)ACD/LogP: 2.06; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.06; (5)ACD/LogD (pH 7.4): 2.06; (6)ACD/BCF (pH 5.5): 21.66; (7)ACD/BCF (pH 7.4): 21.66; (8)ACD/KOC (pH 5.5): 314.54; (9)ACD/KOC (pH 7.4): 314.54; (10)H bond acceptors: 3; (11)H bond donors: 0; (12)Freely Rotating Bonds: 0; (13)Polar Surface Area: 43.37 Å²; (14)Index of Refraction: 1.597; (15)Molar Refractivity: 40.5 cm³; (16)Molar Volume: 118.8 cm³; (17)Polarizability: 16.05×10^-24cm³; (18)Surface Tension: 53.5 dyne/cm; (19)Density: 1.364 g/cm³; (20)Flash Point: 153.3 °C; (21)Melting point: 114-118 °C; (22)Enthalpy of Vaporization: 55.69 kJ/mol; (23)Boiling Point: 315.6 °C at 760 mmHg; (24)Vapour Pressure: 0.000432 mmHg at 25 °C.

Preparation of 3-Methylphthalic anhydride: this chemical can be prepared by 3-(2-Hydroxy-1-propen-1-yl)-5-(2,6-dimethylphenyl)-1,2,4-oxadiazole.



This reaction needs H₂O, Na₂CO₃ and KMnO₄ by heating. The yield is 57 %.

Uses of 3-Methylphthalic anhydride: it can react with Methylamine hydrochloride to get 2,3-Dihydro-2,4-dimethyl-1H-isoindole-1,3-dione.



This reaction needs Acetic acid by heating. The reaction time is 3 hours. The yield is 85 %.

When you are using this chemical, please be cautious about it as the following: 3-Methylphthalic anhydride is irritating to eyes, respiratory system and skin. Please wear suitable gloves and eye/face protection. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C1OC(=O)c2cccc(c12)C
(2)InChI:InChI=1/C9H6O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-4H,1H3
(3)InChIKey:TWWAWPHAOPTQEU-UHFFFAOYAC
(4)Std. InChI:InChI=1S/C9H6O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-4H,1H3
(5)Std. InChIKey:TWWAWPHAOPTQEU-UHFFFAOYSA-N