(R)-(+)-ALPHA-HYDROXYBENZENE-ACETONITRILE

The CAS registry number of Benzeneacetonitrile, a-hydroxy-, (aR)- is 10020-96-9. The systematic name is (2R)-hydroxy(phenyl)ethanenitrile. In addition, the molecular formula is C₈H₇NO and the molecular weight is 133.15. What's more, it should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 67; (8)ACD/KOC (pH 7.4): 67; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.02 Å²; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 37.253 cm³; (15)Molar Volume: 113.888 cm³; (16)Polarizability: 14.768 ×10^-24cm³; (17)Surface Tension: 53.186 dyne/cm; (18)Density: 1.169 g/cm³; (19)Flash Point: 97.222 °C; (20)Enthalpy of Vaporization: 55.089 kJ/mol; (21)Boiling Point: 282.696 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25°C.

Preparation of Benzeneacetonitrile, a-hydroxy-, (aR)-: it can be prepared by benzaldehyde and hydrogen cyanide. This reaction will need reagent PVAL-entrapped (R)-oxynitrilase and solvents diisopropyl ether and H₂O. And the pH value of the reaction solution is 4.5. The reaction time is 2 hours at reaction temperature of 20 °C. The yield is about 84%.

Uses of Benzeneacetonitrile, a-hydroxy-, (aR)-: it can be used to get (R)-hydroxy-phenyl-acetic acid. This reaction will need reagent conc. HCl. The reaction should react at room temperature for 18 hours. Then it should react at temperature of 60 °C for 18 hours. And The reaction should reflux for 2 hours. The yield is about 82%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It may has risk of serious damage to eyes. And it is toxic by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. You should not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.).

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc(cc1)[C@H](C#N)O
(2)InChI: InChI=1/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1
(3)InChIKey: NNICRUQPODTGRU-QMMMGPOBBX