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| CAS No.: | 4792-30-7 |
|---|---|
| Name: | 3-Methylphthalic anhydride |
| Molecular Structure: | |
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| Formula: | C9H6O3 |
| Molecular Weight: | 162.145 |
| Synonyms: | Phthalicanhydride, 3-methyl- (6CI,7CI,8CI);2,3-Toluenedicarboxylic anhydride;3-Methylphthalic anhydride;4-Methyl-1,3-isobenzofurandione;NSC 61875; |
| EINECS: | 225-344-0 |
| Density: | 1.364 g/cm3 |
| Melting Point: | 114-118 ºC |
| Boiling Point: | 315.6 ºC at 760 mmHg |
| Flash Point: | 153.3 ºC |
| Solubility: | Reacts with water. |
| Appearance: | pale yellow to pale brown crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 43.37000 |
| LogP: | 1.30560 |
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Specification
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