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| CAS No.: | 23786-13-2 |
|---|---|
| Name: | METHYL 4-METHYLPHENYLACETATE |
| Molecular Structure: | |
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| Formula: | C10H12O2 |
| Molecular Weight: | 164.204 |
| Synonyms: | Aceticacid, p-tolyl-, methyl ester (7CI,8CI);(4-Methylphenyl)acetic acid methylester;Methyl (4-methylphenyl)acetate;Methyl2-(4-methylphenyl)acetate;p-Tolylacetic acid methyl ester; |
| EINECS: | 245-885-6 |
| Density: | 1.035 g/cm3 |
| Melting Point: | 60-60.5 °C |
| Boiling Point: | 227.5 °C at 760 mmHg |
| Flash Point: | 100.2 °C |
| Appearance: | clear light yellow liquid |
| Safety: | 24/25 |
| PSA: | 26.30000 |
| LogP: | 1.71050 |
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Specification
The Benzeneacetic acid,4-methyl-, methyl ester, with the CAS registry number 23786-13-2, is also known as Methyl (4-methylphenyl)acetate. Its EINECS registry number is 245-885-6. This chemical's molecular formula is C10H12O2 and molecular weight is 164.20. What's more, its IUPAC name is called Methyl 2-(4-methylphenyl)acetate. When you are dealing with this chemical, you should avoid contacting with skin and eyes. In addition, it should be kept at 2-8 °C.
Physical properties about Benzeneacetic acid,4-methyl-, methyl ester are: (1)ACD/LogP: 2.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.43; (4)ACD/LogD (pH 7.4): 2.43; (5)ACD/BCF (pH 5.5): 41.09; (6)ACD/BCF (pH 7.4): 41.09; (7)ACD/KOC (pH 5.5): 497.46; (8)ACD/KOC (pH 7.4): 497.46; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 47.03 cm3; (15)Molar Volume: 158.5 cm3; (16)Surface Tension: 35.1 dyne/cm; (17)Density: 1.035 g/cm3; (18)Flash Point: 100.2 °C; (19)Enthalpy of Vaporization: 46.41 kJ/mol; (20)Boiling Point: 227.5 °C at 760 mmHg; (21)Vapour Pressure: 0.0773 mmHg at 25 °C.
Preparation of Benzeneacetic acid,4-methyl-, methyl ester: this chemical can be prepared by 1-p-Tolyl-ethanone with Methanol. This reaction needs reagents BF3*O(C2H5)3, Pb(OAc)4 and solvent benzene at ambient temperature. The reaction time is 5 hours. The yield is 85 %.
Uses of Benzeneacetic acid,4-methyl-, methyl ester: it is used to produce other chemicals. For example, it can react with Acrylic acid methyl ester to get 2-p-Tolyl-pentanedioic acid dimethyl ester. The reaction occurs with reagent crown ether*KOtBu. The reaction time is 2 hours. The yield is 80 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)Cc1ccc(cc1)C
(2) InChI: InChI=1S/C10H12O2/c1-8-3-5-9(6-4-8)7-10(11)12-2/h3-6H,7H2,1-2H3
(3) InChIKey: LSAGWGNECLEVPE-UHFFFAOYSA-N