3-(BUTYLAMINO)PROPIONITRILE

The CAS registry number of Propanenitrile,3-(butylamino)- is 693-51-6. This chemical is also named as NSC41158. In addition, its molecular formula is C₇H₁₄N₂ and molecular weight is 126.2. Its systematic name and IUPAC name are the same which is called 3-(butylamino)propanenitrile. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about Propanenitrile,3-(butylamino)- are: (1)ACD/LogP: 0.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.04; (4)ACD/LogD (pH 7.4): -0.5; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 3.2; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.432; (13)Molar Refractivity: 37.98 cm³; (14)Molar Volume: 146.2 cm³; (15)Surface Tension: 31.6 dyne/cm; (16)Density: 0.862 g/cm³; (17)Flash Point: 86.1 °C; (18)Enthalpy of Vaporization: 45.52 kJ/mol; (19)Boiling Point: 218.8 °C at 760 mmHg; (20)Vapour Pressure: 0.123 mmHg at 25°C.

Preparation: this chemical can be prepared by butylamine and acrylonitrile. This reaction is a kind of aza-Michael reaction. This reaction will need reagent boric acid and solvent H₂O. The reaction time is 1 hour with reaction temperature of 20 °C. The yield is about 30 %.

Uses of Propanenitrile,3-(butylamino)-: it can be used to produce N'-Phenyl-N-butyl-N-(2-cyanaethyl)thioharnstoff at ambient temperature. It will need solvent benzene with reaction time of 2.5 hours. The yield is about 94 %.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCCNCCCC
(2)InChI: InChI=1/C7H14N2/c1-2-3-6-9-7-4-5-8/h9H,2-4,6-7H2,1H3
(3)InChIKey: FPGVMJDQNJEAJM-UHFFFAOYAN