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| CAS No.: | 6328-48-9 |
|---|---|
| Name: | 3-(Benzyloxy)propionitrile |
| Article Data: | 27 |
| Molecular Structure: | |
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| Formula: | C10H11NO |
| Molecular Weight: | 161.203 |
| Synonyms: | Propionitrile,3-(benzyloxy)- (6CI,8CI);(Benzyloxy)propionitrile;2-Cyanoethyl benzyl ether;3-(Benzyloxy)propionitrile;NSC 43693;3-benzyloxypropionitrile; |
| EINECS: | 228-698-4 |
| Density: | 1.039 g/cm3 |
| Boiling Point: | 297.7 °C at 760 mmHg |
| Flash Point: | 125.4 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 33.02000 |
| LogP: | 2.11688 |
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Specification
The 3-(Benzyloxy)propionitrile, with the CAS registry number 6328-48-9, is also known as Propanenitrile, 3- (phenylmethoxy)-. It belongs to the product category of Aromatic Nitriles. Its EINECS number is 228-698-4. This chemical's molecular formula is C10H11NO and formula weight is 161.20. What's more, its IUPAC name and systematic name are the same which is called 3-phenylmethoxypropanenitrile.
Physical properties of 3-(Benzyloxy)propionitrile: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 9.56; (6)ACD/BCF (pH 7.4): 9.56; (7)ACD/KOC (pH 5.5): 175.11; (8)ACD/KOC (pH 7.4): 175.11; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.514; (13)Molar Refractivity: 46.72 cm3; (14)Molar Volume: 155 cm3; (15)Surface Tension: 40.6 dyne/cm; (16)Density: 1.039 g/cm3; (17)Flash Point: 125.4 °C; (18)Enthalpy of Vaporization: 53.75 kJ/mol; (19)Boiling Point: 297.7 °C at 760 mmHg; (20)Vapour Pressure: 0.00133 mmHg at 25°C.
Preparation: this chemical can be prepared by acrylonitrile and phenylmethanol. This reaction will need reagent NaH. The reaction time is 5 hours with reaction temperature of 60-65 ℃. The yield is about 82%.
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Uses of 3-(Benzyloxy)propionitrile: it can be used to produce 3-benzyloxy-thiopropionamide at temperature of 45 °C. This reaction will need reagent H2S, Et2NH and solvent dimethylformamid. The yield is about 74%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)COCCC#N
(2)InChI: InChI=1S/C10H11NO/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6H,4,8-9H2
(3)InChIKey: IOFHIWGGQITXMV-UHFFFAOYSA-N