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| CAS No.: | 20698-91-3 |
|---|---|
| Name: | (R)-(-)-Methyl mandelate |
| Article Data: | 198 |
| Molecular Structure: | |
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| Formula: | C9H10O3 |
| Molecular Weight: | 166.177 |
| Synonyms: | Benzeneaceticacid, α-hydroxy-, methyl ester, (R)-;Mandelic acid, methyl ester, (R)-(-)- (8CI);(-)-Mandelic acid methyl ester;(-)-Methyl mandelate;(R)-(-)-Mandelic acid methyl ester;(R)-Mandelic acidmethyl ester;(R)-Methyl (hydroxy)(phenyl)acetate;(R)-α-Hydroxybenzeneacetic acid methyl ester;(αR)-α-Hydroxybenzeneacetic acid methyl ester;D-(-)-Mandelic acid methyl ester;D-(-)-Methyl mandelate;Methyl (R)-(-)-mandelate;Methyl(R)-2-hydroxy-2-phenylacetate;Methyl (R)-mandelate;Methyl (R)-α-hydroxybenzeneacetate;Methyl(R)-α-phenylglycolate; |
| EINECS: | 224-434-7 |
| Density: | 1.182 g/cm3 |
| Melting Point: | 56-58 °C |
| Boiling Point: | 258.1 °C at 760 mmHg |
| Flash Point: | 113.1 °C |
| Appearance: | white powder |
| Safety: | 22-24/25 |
| PSA: | 46.53000 |
| LogP: | 0.89300 |
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Specification
The Benzeneacetic acid, α-hydroxy-, methyl ester, (αR)-, with the CAS registry number 20698-91-3, is also known as (R)-(-)-Methyl mandelate. It belongs to the product categories of Chiral Building Blocks; Esters (Chiral); Synthetic Organic Chemistry; Chiral Compound. 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, α-hydroxy-, methyl ester, (αR)- are: (1)ACD/LogP: 0.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.9; (4)ACD/LogD (pH 7.4): 0.9; (5)ACD/BCF (pH 5.5): 2.85; (6)ACD/BCF (pH 7.4): 2.85; (7)ACD/KOC (pH 5.5): 73.61; (8)ACD/KOC (pH 7.4): 73.61; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 43.74 cm3; (15)Molar Volume: 140.4 cm3; (16)Surface Tension: 44.9 dyne/cm; (17)Density: 1.182 g/cm3; (18)Flash Point: 113.1 °C; (19)Enthalpy of Vaporization: 52.38 kJ/mol; (20)Boiling Point: 258.1 °C at 760 mmHg; (21)Vapour Pressure: 0.00715 mmHg at 25°C.
Preparation: this chemical can be prepared by oxo-phenyl-acetic acid methyl ester at the ambient temperature. This reaction will need reagent KOH, 2-propanol with the reaction time of 1 hour, with the catalyst 2, χral diamine (1b). The yield is about 97%.
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Uses of Benzeneacetic acid, α-hydroxy-, methyl ester, (αR)-: it can be used to produce (R)-1,1,2-triphenyl-ethane-1,2-diol by heating. It will need reagent butyllithium and solvent diethyl ether, hexane with the reaction time of 1.5 hours. The yield is about 72%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(OC)[C@H](O)C1CCCCC1
(2)InChI: InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3/t8-/m1/s1
(3)InChIKey: ITATYELQCJRCCK-MRVPVSSYSA-N