4-PHENYLBUTYRONITRILE

The Benzenebutanenitrile, with the CAS registry number 2046-18-6, is also known as 1-Cyano-3-phenylpropane. It belongs to the product categories of C₁₀ to C₂₇; Cyanides/Nitriles; Nitrogen Compounds. Its EINECS number is 218-068-7. This chemical's molecular formula is C₁₀H₁₁N and molecular weight is 145.2. What's more, its systematic name is 4-phenylbutanenitrile. It should be sealed and stored in a cool and dry place. What's more, it should be ensured that the workshop is well ventilated or equipped with exhaust devices.

Physical properties of Benzenebutanenitrile are: (1)ACD/LogP: 2.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.21; (4)ACD/BCF (pH 5.5): 28.11; (5)ACD/KOC (pH 5.5): 379.06; (6)#H bond acceptors: 1; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 23.79 Å²; (10)Index of Refraction: 1.517; (11)Molar Refractivity: 44.98 cm³; (12)Molar Volume: 148.6 cm³; (13)Polarizability: 17.83×10^-24cm³; (14)Surface Tension: 39.1 dyne/cm; (15)Density: 0.976 g/cm³; (16)Flash Point: 131.7 °C; (17)Enthalpy of Vaporization: 51.03 kJ/mol; (18)Boiling Point: 272.1 °C at 760 mmHg; (19)Vapour Pressure: 0.00622 mmHg at 25°C.

Preparation: this chemical can be prepared by bromomethyl-benzene, acrylonitrile at the ambient temperature. This reaction will need reagents CrCl₃, manganese, 4-tert-butylpyridine and solvent tetrahydrofuran with the reaction time of 13 hours. The yield is about 85%.

Uses of Benzenebutanenitrile: it can be used to produce 4-phenyl-butyric acid amide at the ambient temperature. It will need reagents 30% aq. H₂O₂, K₂CO₃ and solvent dimethylsulfoxide with the reaction time of 5 min. The yield is about 72%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. When using it, you need wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)CCCC#N
(2)InChI: InChI=1S/C10H11N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8H2
(3)InChIKey: ICMVGKQFVMTRLB-UHFFFAOYSA-N