3-(BENZYLAMINO)PROPIONITRILE

The CAS registry number of Propanenitrile,3-[(phenylmethyl)amino]- is 706-03-6. It belongs to the product categories of Cyanides/Nitriles; Nitrogen Compounds. This chemical is also named as (β-Cyanoethyl)benzylamine. Its EINECS registry number is 211-890-7. In addition, its molecular formula is C₁₀H₁₂N₂ and molecular weight is 160.22. Its systematic name and IUPAC name are the same which is called 3-(benzylamino)propanenitrile.

Physical properties about Propanenitrile,3-[(phenylmethyl)amino]- are: (1)ACD/LogP: 1.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.62; (4)ACD/LogD (pH 7.4): 0.91; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2.51; (7)ACD/KOC (pH 5.5): 1.7; (8)ACD/KOC (pH 7.4): 57.15; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.529; (13)Molar Refractivity: 48.57 cm³; (14)Molar Volume: 157.4 cm³; (15)Surface Tension: 41.5 dyne/cm; (16)Density: 1.017 g/cm³; (17)Flash Point: 136.1 °C; (18)Enthalpy of Vaporization: 54.15 kJ/mol; (19)Boiling Point: 301.4 °C at 760 mmHg; (20)Vapour Pressure: 0.00106 mmHg at 25°C.

Preparation: this chemical can be prepared by acrylonitrile and benzylamine by heating. This reaction will need reagent hydroquinone. The yield is about 88 %.

Uses of Propanenitrile,3-[(phenylmethyl)amino]-: it can be used to produce N-benzyl-b-alanine. This reaction is a kind of Hydrolysis. It will need reagents BaCO₃, H₂O with reaction time of 28 days. The yield is about 100 %.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It may cause inflammation to the skin or other mucous membranes. It is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCCNCc1ccccc1
(2)InChI: InChI=1/C10H12N2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,8-9H2
(3)InChIKey: MWTGBAURSCEGSL-UHFFFAOYAX