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| CAS No.: | 39515-47-4 |
|---|---|
| Name: | 3-PHENOXYBENZALDEHYDE CYANOHYDRIN, 70 WT% SOLUTION IN ETHER |
| Article Data: | 78 |
| Molecular Structure: | |
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| Formula: | C14H11NO2 |
| Molecular Weight: | 225.247 |
| Synonyms: | m-Phenoxybenzaldehyde cyanohydrin;alpha-Hydroxy-m-phenoxyphenylacetonitrile;(3-Phenoxyphenyl)glycolonitrile;Hydroxy(3-phenoxyphenyl)acetonitrile; |
| EINECS: | 254-486-6 |
| Density: | 1.22 g/cm3 |
| Melting Point: | 79℃ (ethanol ) |
| Boiling Point: | 399.8 °C at 760 mmHg |
| Flash Point: | 195.6 °C |
| Appearance: | clear orange solution |
| PSA: | 53.25000 |
| LogP: | 3.03588 |
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Specification
The Benzeneacetonitrile, α-hydroxy-3-phenoxy-, with the CAS registry number 39515-47-4, is also known as m-Phenoxybenzaldehyde cyanohydrin. Its EINECS number is 254-486-6. This chemical's molecular formula is C14H11NO2 and molecular weight is 225.24. What's more, its systematic name is hydroxy(3-phenoxyphenyl)acetonitrile. It should be sealed and stored in a cool and dry place.
Physical properties of Benzeneacetonitrile, α-hydroxy-3-phenoxy- 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: 42.25 Å2; (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)Density: 1.22 g/cm3; (19)Flash Point: 195.6 °C; (20)Enthalpy of Vaporization: 68.61 kJ/mol; (21)Boiling Point: 399.8 °C at 760 mmHg; (22)Vapour Pressure: 4.13E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CC(O)c2cc(Oc1ccccc1)ccc2
(2)Std. InChI: InChI=1S/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)Std. InChIKey: GXUQMKBQDGPMKZ-UHFFFAOYSA-N