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| CAS No.: | 99-36-5 |
|---|---|
| Name: | Methyl 3-methylbenzoate |
| Article Data: | 153 |
| Molecular Structure: | |
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| Formula: | C9H10O2 |
| Molecular Weight: | 150.177 |
| Synonyms: | Methylm-methylbenzoate;Methyl m-toluate;NSC 20004;NSC 69227;m-Toluicacid, methyl ester (6CI,7CI,8CI);3-Methylbenzoic acid methyl ester;Methyl2-methyl-4-benzoate;Methyl 3-toluate; |
| EINECS: | 202-753-2 |
| Density: | 1.045 g/cm3 |
| Boiling Point: | 221 °C at 760 mmHg |
| Flash Point: | 95.6 °C |
| Solubility: | Insoluble in water. |
| Appearance: | clear colorless liquid |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-37/39-36 |
| PSA: | 26.30000 |
| LogP: | 1.78160 |
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Specification
The Benzoic acid,3-methyl-, methyl ester is an organic compound with the formula C9H10O2. The IUPAC name of this chemical is methyl 3-methylbenzoate. With the CAS registry number 99-36-5, it is also named as m-Toluic acid, methyl ester. The product's categories are Carboxylicester; Aromatic Esters; C8 to C9; Carbonyl Compounds; Esters. Besides, it is a clear colorless liquid, which should be stored in a ventilated and dry place. It is used as intermediates of medicine, pesticide and organic synthesis.
Physical properties about Benzoic acid,3-methyl-, methyl ester are: (1)ACD/LogP: 2.66; (2)ACD/LogD (pH 5.5): 2.66; (3)ACD/LogD (pH 7.4): 2.66; (4)ACD/BCF (pH 5.5): 61.46; (5)ACD/BCF (pH 7.4): 61.46; (6)ACD/KOC (pH 5.5): 663.56; (7)ACD/KOC (pH 7.4): 663.56; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 26.3 Å2; (11)Index of Refraction: 1.508; (12)Molar Refractivity: 42.85 cm3; (13)Molar Volume: 143.6 cm3; (14)Polarizability: 16.98×10-24cm3; (15)Surface Tension: 35.1 dyne/cm; (16)Density: 1.045 g/cm3; (17)Flash Point: 95.6 °C; (18)Enthalpy of Vaporization: 45.74 kJ/mol; (19)Boiling Point: 221 °C at 760 mmHg; (20)Vapour Pressure: 0.11 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-iodo-benzoic acid methyl ester and tris(diethylamino)sulfonium difluorotrimethylsilicate. This reaction will need catalyst allylpalladium chloride and solvent tetrahydrofuran. The reaction time is 20 hours with reaction temperature of 50 °C. The yield is about 86%.
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Uses of Benzoic acid,3-methyl-, methyl ester: it can be used to produce 3-methyl-benzyl alcohol. It will need reagent LiAlH4.
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When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1cc(ccc1)C
(2)InChI: InChI=1/C9H10O2/c1-7-4-3-5-8(6-7)9(10)11-2/h3-6H,1-2H3
(3)InChIKey: CPXCDEMFNPKOEF-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C9H10O2/c1-7-4-3-5-8(6-7)9(10)11-2/h3-6H,1-2H3
(5)Std. InChIKey: CPXCDEMFNPKOEF-UHFFFAOYSA-N