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CAS No.: | 28549-12-4 |
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Name: | (S)-Hydroxyphenylacetonitrile |
Article Data: | 133 |
Molecular Structure: | |
Formula: | C8H7NO |
Molecular Weight: | 133.15 |
Synonyms: | (S)-Hydroxy(phenyl)acetonitrile;(S)-Mandelonitrile;(S)-Benzaldehyde cyanohydrin;(2S)-Hydroxy(phenyl)ethanenitrile; |
Density: | 1.169 g/cm3 |
Boiling Point: | 282.7 °C at 760 mmHg |
Flash Point: | 97.2 °C |
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The CAS registry number of Benzeneacetonitrile, a-hydroxy-, (S)- is 28549-12-4. The systematic name is (2S)-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: 0.83; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 33.02 Å2; (7)Index of Refraction: 1.567; (8)Molar Refractivity: 37.25 cm3; (9)Molar Volume: 113.8 cm3; (10)Polarizability: 14.76 ×10-24cm3; (11)Surface Tension: 53.1 dyne/cm; (12)Density: 1.169 g/cm3; (13)Flash Point: 97.2 °C; (14)Enthalpy of Vaporization: 55.09 kJ/mol; (15)Boiling Point: 282.7 °C at 760 mmHg; (16)Vapour Pressure: 0.00156 mmHg at 25°C.
Preparation of Benzeneacetonitrile, a-hydroxy-, (S)-: it can be prepared by benzaldehyde and trimethyl-silanecarbonitrile. This reaction will need reagents dichlorodiisopropoxytitanium(IV) and (2R,3R)-2,3-O-(1-phenylethylidene)-1,1,4,4-tetraphenyl-1,2,3,4-butanetetrol, and solvent toluene. The reaction time is 12 hours at reaction temperature of -65 °C. The yield is about 79%.
Uses of Benzeneacetonitrile, a-hydroxy-, (S)-: it can react with chloro-trimethyl-silane to get O-(Trimethylsilyl)-benzaldehyd-cyanhydrin. This reaction will need reagents imidazole and DMAP, and solvent diethyl ether. The yield is about 82%.
You can still convert the following datas into molecular structure:
(1)SMILES: N#C[C@@H](O)c1ccccc1
(2)InChI: InChI=1/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1
(3)InChIKey: NNICRUQPODTGRU-MRVPVSSYBZ