The Benzeneacetic acid, α-hydroxy-, ethyl ester, (αR)-, with the CAS registry number 10606-72-1, is also known as (R)-(-)-Ethyl mandelate. It belongs to the product categories of Chiral Building Blocks; Esters (Chiral); Synthetic Organic Chemistry; Chiral Building Blocks; Esters; Organic Building Blocks. This chemical's molecular formula is C10H12O3 and formula weight is 180.20. What's more, its IUPAC name is ethyl (2R)-2-hydroxy-2-phenylacetate.
Physical properties of Benzeneacetic acid, α-hydroxy-, ethyl ester, (αR)- are: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 35.53 Å2; (7)Index of Refraction: 1.528; (8)Molar Refractivity: 48.38 cm3; (9)Molar Volume: 157 cm3; (10)Surface Tension: 43.6 dyne/cm; (11)Density: 1.147 g/cm3; (12)Flash Point: 118.1 °C; (13)Enthalpy of Vaporization: 51.92 kJ/mol; (14)Boiling Point: 254 °C at 760 mmHg; (15)Vapour Pressure: 0.00918 mmHg at 25°.
Preparation: this chemical can be prepared by (R)-hydroxy-phenyl-acetic acid, ethanol by heating. This reaction will need reagent BF3·Et2O with the reaction time of 1 hour. It's a reaction of esterification. The yield is about 98%.
Uses of Benzeneacetic acid, α-hydroxy-, ethyl ester, (αR)-: it can be used to produce dimethylthiocarbamoylsulfanyl-phenyl-acetic acid ethyl ester at the ambient temperature. It will need reagent diethyl azodicarboxylate, triphenylphosphine and solvent toluene with the reaction time of 24 hours. The yield is about 71%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C(C1=CC=CC=C1)O
(2)Isomeric SMILES: CCOC(=O)[C@@H](C1=CC=CC=C1)O
(3)InChI: InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3/t9-/m1/s1
(4)InChIKey: SAXHIDRUJXPDOD-SECBINFHSA-N
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