Basic information
- Name:
Benzeneacetonitrile, a-propyl-
- CAS No.:
5558-78-1
- Molecular Structure:
- Formula:
- C11H13N
- Molecular Weight:
- 159.23
- Synonyms:
- Valeronitrile,2-phenyl-(6CI,7CI,8CI);2-Phenylpentanenitrile;2-Phenylvaleronitrile;Phenylpropylacetonitrile;a-Phenylpentanoic acid nitrile;a-Propylbenzeneacetonitrile;
- Density:
- 0.959 g/cm3
- Boiling Point:
- 255.2 °C at 760 mmHg
- Flash Point:
- 112.7 °C
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Specification
The CAS registry number of Benzeneacetonitrile, a-propyl- is 5558-78-1. The IUPAC name is 2-phenylpentanenitrile. In addition, the molecular formula is C11H13N and the molecular weight is 159.23. It should be stored in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 2.86; (2)ACD/LogD (pH 5.5): 2.86; (3)ACD/LogD (pH 7.4): 2.86; (4)ACD/BCF (pH 5.5): 87.68; (5)ACD/BCF (pH 7.4): 87.68; (6)ACD/KOC (pH 5.5): 855.73; (7)ACD/KOC (pH 7.4): 855.73; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 23.79 Å2; (11)Index of Refraction: 1.509; (12)Molar Refractivity: 49.61 cm3; (13)Molar Volume: 165.9 cm3; (14)Polarizability: 19.66 ×10-24cm3; (15)Surface Tension: 37.3 dyne/cm; (16)Density: 0.959 g/cm3; (17)Flash Point: 112.7 °C; (18)Enthalpy of Vaporization: 49.26 kJ/mol; (19)Boiling Point: 255.2 °C at 760 mmHg; (20)Vapour Pressure: 0.0165 mmHg at 25°C.
Preparation of Benzeneacetonitrile, a-propyl-: it can be prepared by phenylacetonitrile and 1-iodo-propane. This reaction will need reagent NaNH2 and solvents benzene and toluene. The reaction time is 1 hour at reaction temperature of 80 °C. The yield is about 86%.
Uses of Benzeneacetonitrile, a-propyl-: it can react with acrylonitrile to get 2-phenyl-2-propyl-pentanedinitrile. This reaction will need reagent trimethylbenzylammoniumhydroxide (Triton B) and solvents dioxane and methanol. The reaction time is 15 hours by heating. The yield is about 30%.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CC(c1ccccc1)CCC
(2)InChI: InChI=1/C11H13N/c1-2-6-11(9-12)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6H2,1H3
(3)InChIKey: VIUPTAFHLRBHBO-UHFFFAOYAH
