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| CAS No.: | 4358-87-6 |
|---|---|
| Name: | Methyl DL-mandelate |
| Article Data: | 218 |
| Molecular Structure: | |
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| Formula: | C9H10O3 |
| Molecular Weight: | 166.177 |
| Synonyms: | Mandelic acid, methyl ester,DL- (8CI);Benzeneacetic acid, alpha-hydroxy-, methyl ester;2-Hydroxy-2-phenylethanoic acid methyl ester;Methyl(RS)-a-hydroxybenzeneacetate;Methyl(hydroxy)(phenyl)acetate;Methyl2-hydroxy-2-phenylacetate;Methyl 2-hydroxy-2-phenylethanoate;Methyl mandelate;Methyl phenylglycolate;Methyl a-hydroxyphenylacetate;NSC 6539;a-Hydroxybenzeneacetic acid methylester;771-90-4; |
| EINECS: | 224-434-7 |
| Density: | 1.183 g/cm3 |
| Melting Point: | 54-56 °C(lit.) |
| Boiling Point: | 258.1 °C at 760 mmHg |
| Flash Point: | 113.1 °C |
| Solubility: | methanol: 0.1 g/mL, clear |
| Appearance: | white to slightly yellow crystals, crystalline |
| Safety: | 22-24/25 |
| PSA: | 46.53000 |
| LogP: | 0.89300 |
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Specification
The Benzeneacetic acid, a-hydroxy-, methyl ester, with the CAS registry number 4358-87-6, is also known as Methyl hydroxy(phenyl)acetate. It belongs to the product categories of Fine Chemical & Intermediates; C8 to C9; Carbonyl Compounds; Esters. Its EINECS number is 224-434-7. This chemical's molecular formula is C9H10O3 and formula weight is 166.17. What's more, its IUPAC name is methyl 2-hydroxy-2-phenylacetate. You should not breathe dust. When using this chemical, you should avoid contact with skin and eyes.
Physical properties of Benzeneacetic acid, a-hydroxy-, methyl ester are: (1)ACD/LogP: 0.90 ; (2)ACD/LogD (pH 5.5): 0.9; (3)ACD/LogD (pH 7.4): 0.9; (4)ACD/BCF (pH 5.5): 2.85; (5)ACD/BCF (pH 7.4): 2.85; (6)ACD/KOC (pH 5.5): 73.61; (7)ACD/KOC (pH 7.4): 73.61; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 35.53 Å2; (12)Index of Refraction: 1.535; (13)Molar Refractivity: 43.74 cm3; (14)Molar Volume: 140.4 cm3; (15)Surface Tension: 44.9 dyne/cm; (16)Density: 1.182 g/cm3; (17)Flash Point: 113.1 °C; (18)Enthalpy of Vaporization: 52.38 kJ/mol; (19)Boiling Point: 258.1 °C at 760 mmHg; (20)Vapour Pressure: 0.00715 mmHg at 25°C.
Preparation: this chemical can be prepared by hydroxy-phenyl-acetic acid, methanol by heating. This reaction will need catalyst TiO2/SO42- with the reaction time of 2 hours. The yield is about 96%.
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Uses of Benzeneacetic acid, a-hydroxy-, methyl esterit: it can be used to produce oxo-phenyl-acetic acid methyl ester. It will need reagent Ru(Pybox)(Pydic), PhI(OAc)2 and solvent CH2Cl2 with the reaction time of 21 hours. The reaction temperature is 20°C. The yield is about 96%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C(C1=CC=CC=C1)O
(2)InChI: InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3
(3)InChIKey: ITATYELQCJRCCK-UHFFFAOYSA-N