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| CAS No.: | 52315-06-7 |
|---|---|
| Name: | 3-PHENOXYBENZALDEHYDE CYANOHYDRIN |
| Article Data: | 43 |
| Molecular Structure: | |
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| Formula: | C14H11NO2 |
| Molecular Weight: | 225.247 |
| Synonyms: | (RS)-a-Cyano-3-phenoxybenzyl alcohol;(m-Phenoxyphenyl)glycolonitrile;(?à)-a-Cyano-3-phenoxybenzyl alcohol;3-Phenoxy-a-cyanobenzyl alcohol;3-Phenoxybenzaldehyde cyanohydrin;3-Phenoxymandelonitrile;m-Phenoxybenzaldehyde cyanohydrin;m-Phenoxymandelonitrile;a-Cyano-3-phenoxybenzyl alcohol;a-Cyano-m-phenoxybenzyl alcohol;a-Hydroxy-3-phenoxybenzeneacetonitrile; |
| EINECS: | 257-841-3 |
| Density: | 1.22g/cm3 |
| Boiling Point: | 399.8 °C at 760 mmHg |
| Flash Point: | 195.6 °C |
| Hazard Symbols: | R11:Highly flammable.; R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.; |
| Risk Codes: | F:Highly flammable; ">  F:Highly flammable; |
| PSA: | 53.25000 |
| LogP: | 3.03588 |
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Specification
The (3-Phenoxyphenyl)glycolonitrile with the CAS number 52315-06-7 is also called Benzeneacetonitrile, a-hydroxy-3-phenoxy-. The systematic name is hydroxy(3-phenoxyphenyl)acetonitrile. Its molecular formula is C14H11NO2. The EINECS registry number is 257-841-3. This chemical should stored at 0-6°C.
The properties of the (3-Phenoxyphenyl)glycolonitrile 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): 82.31; (6)ACD/BCF (pH 7.4): 82.21; (7)ACD/KOC (pH 5.5): 817.87; (8)ACD/KOC (pH 7.4): 816.93; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 42.25Å2; (13)Index of Refraction: 1.606; (14)Molar Refractivity: 63.69 cm3; (15)Molar Volume: 184.4 cm3; (16)Polarizability: 25.25 ×10-24cm3; (17)Surface Tension: 53.4 dyne/cm; (18)Enthalpy of Vaporization: 68.61 kJ/mol; (19)Vapour Pressure: 4.13×10-7 mmHg at 25°C.
Uses: This chemical can react with 4-chloro-a-(1-methylethyl)-benzeneacetyl chloride to prepare cyano(3-phenoxybenzyl)methyl 2-(4-chlorophenyl)-3-methylbutyrate. This reaction needs solvent benzene and pyridine . The yield is 94.7%.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CC(O)c2cc(Oc1ccccc1)ccc2
(2)InChI: InChI=1/C14H11NO2/c15-10-14(16)11-5-4-8-13(9-11)17-12-6-2-1-3-7-12/h1-9,14,16H
(3)InChIKey: GXUQMKBQDGPMKZ-UHFFFAOYAE