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62173-99-3

Basic Information
CAS No.: 62173-99-3
Name: L-(+)-MANDELIC ACID BENZYL ESTER
Article Data: 35
Molecular Structure:
Molecular Structure of 62173-99-3 (L-(+)-MANDELIC ACID BENZYL ESTER)
Formula: C15H14O3
Molecular Weight: 242.274
Synonyms: L-(+)-Mandelic acid benzyl ester;(+)-Mandelic acid benzyl ester;(S)-Benzyl 2-hydroxy-2-phenylacetate;(S)-Benzyl mandelate;Benzeneaceticacid, α-hydroxy-, phenylmethyl ester, (αS)-;Benzyl L-(+)-mandelate;Benzyl 2-hydroxy-2-phenylacetate;Benzyl (S)-(+)-mandelate;
Density: 1.204 g/cm3
Melting Point: 107 ºC
Boiling Point: 386.8 ºC at 760 mmHg
Flash Point: 163 °C
Appearance: White or pale white crystalline powder
PSA: 46.53000
LogP: 2.46340
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  • Benzeneaceticacid, α-hydroxy-, phenylmethyl ester, (S)- cas  62173-99-3

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Specification

The Benzeneaceticacid, α-hydroxy-, phenylmethyl ester, (S)-, with the CAS registry number 62173-99-3, is also known as 2-(Trifluoromethyl)benzyl cyanide. It belongs to Chiral Building Blocks; Esters (Chiral); Synthetic Organic Chemistry; Chiral Building Blocks; Esters; Organic Building Blocks. This chemical's molecular formula is C15H14O3 and molecular weight is 242.27. Its Systematic name is benzyl (2S)-hydroxy(phenyl)ethanoate.

Physical properties of Benzeneaceticacid, α-hydroxy-, phenylmethyl ester, (S)- are: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.82; (4)ACD/LogD (pH 7.4): 2.82; (5)ACD/BCF (pH 5.5): 81.93; (6)ACD/BCF (pH 7.4): 81.93; (7)ACD/KOC (pH 5.5): 815.2; (8)ACD/KOC (pH 7.4): 815.19; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 68.23 cm3; (15)Molar Volume: 201.1 cm3; (16)Surface Tension: 50.3 dyne/cm; (17)Density: 1.204 g/cm3; (18)Flash Point: 163 °C; (19)Enthalpy of Vaporization: 67.06 kJ/mol; (20)Boiling Point: 386.8 °C at 760 mmHg; (21)Vapour Pressure: 1.13E-06 mmHg at 25°C.

Uses of Benzeneaceticacid, α-hydroxy-, phenylmethyl ester, (S)-: it can be used to produce benzyl-a-oxophenyl acetate. It will need reagent ammonium chloroformate/alumina and solvent cyclohexane. This reaction is a kind of oxidation. The reaction time is 2 hours with reaction temperature of 60°C. The yield is about 80%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES:  O=C(OCC1CCCCC1)[C@@H](O)C2CCCCC2
(2)InChI: InChI=1S/C15H14O3/c16-14(13-9-5-2-6-10-13)15(17)18-11-12-7-3-1-4-8-12/h1-10,14,16H,11H2/t14-/m0/s1
(3)InChIKey: JFKWZVQEMSKSBU-AWEZNQCLSA-N