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| CAS No.: | 838-96-0 |
|---|---|
| Name: | 4-Benzyloxyphenylacetonitrile |
| Article Data: | 26 |
| Molecular Structure: | |
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|
|
| Formula: | C15H13NO |
| Molecular Weight: | 223.274 |
| Synonyms: | Acetonitrile,[p-(benzyloxy)phenyl]- (7CI,8CI);1-[4-(Benzyloxy)phenyl]acetonitrile;4-(Benzyloxy)phenylacetonitrile;p-(Benzyloxy)benzyl cyanide;[4-(benzyloxy)phenyl]acetonitrile;Benzeneacetonitrile, 4-(phenylmethoxy)-;2-[4-(phenylmethoxy)phenyl]ethanenitrile;4-Benzyl-Oxyphenylacetonitrile; |
| EINECS: | -0 |
| Density: | 1.114 g/cm3 |
| Melting Point: | 65 °C |
| Boiling Point: | 387.4 °C at 760 mmHg |
| Flash Point: | 163.1 °C |
| Appearance: | Cream powder |
| Hazard Symbols: |
 Xi； Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 33.02000 |
| LogP: | 3.33168 |
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Specification
The 4-Benzyloxyphenylacetonitrile, with the CAS registry number 838-96-0, has the systematic name of [4-(benzyloxy)phenyl]acetonitrile. It belongs to the product category of Aromatic Nitriles. And the molecular formula of the chemical is C15H13NO.
The characteristics of 4-Benzyloxyphenylacetonitrile are as followings: (1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.02; (4)ACD/LogD (pH 7.4): 3.02; (5)ACD/BCF (pH 5.5): 116.14; (6)ACD/BCF (pH 7.4): 116.14; (7)ACD/KOC (pH 5.5): 1046.48; (8)ACD/KOC (pH 7.4): 1046.48; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 66.88 cm3; (15)Molar Volume: 200.3 cm3; (16)Polarizability: 26.51×10-24cm3; (17)Surface Tension: 45.7 dyne/cm; (18)Density: 1.114 g/cm3; (19)Flash Point: 163.1 °C; (20)Enthalpy of Vaporization: 63.65 kJ/mol; (21)Boiling Point: 387.4 °C at 760 mmHg; (22)Vapour Pressure: 3.29E-06 mmHg at 25°C.
Preparation of 4-Benzyloxyphenylacetonitrile: This chemical can be prepared by bromomethyl-benzene and (4-hydroxy-phenyl)-acetonitrile. The reaction will need reagent K2CO3, and the menstruum acetone. The reaction time is 17 hours with heating, and the yield is about 97%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#CCc2ccc(OCc1ccccc1)cc2
(2)InChI: InChI=1/C15H13NO/c16-11-10-13-6-8-15(9-7-13)17-12-14-4-2-1-3-5-14/h1-9H,10,12H2
(3)InChIKey: QKEYZRVDFZDOEP-UHFFFAOYAJ