3-Aminocrotononitrile, mixture of cis andtrans (1118-61-2)

The IUPAC name of 3-Aminocrotononitrile is (E)-3-aminobut-2-enenitrile . With the CAS registry number 1118-61-2, it is also named as 2-Butenenitrile, 3-amino- . It is yellowish flakes which belongs to intermediates of dyes and pigments. It is used as intermediate for the syntheses of heterocycles (e.g. pyridines and pyrimidines) and for the production of polyurethane). It is used in the pharmaceutical (e.g. production of sulfsomizole) and dyestuff industries.

This substance can also be used to prepare other chemicals. For example: 1. It reacts with 5-formyl-furan-2-carboxylic acid methyl ester to get 5-(2-cyano-3-oxo-but-1-enyl)-furan-2-carboxylic acid methyl ester .

2. It also can react with 2,6-dithioxo-4-m-tolyl-3,6-dihydro-2H-[1,3]thiazine-5-carbonitrile to obtaine 5-Cyano-2-cyanomethyl-2-methyl-4-(3-tolyl)-2,3-dihydro-1,3-thiazine-6(6H)-thione .

The 3-Aminocrotononitrile is harmful by inhalation, in contact with skin and if swallowed. So do not breathe dust and avoid contact with skin and eyes. Do not empty into drains. If you want to contact this product, you must wear suitable protective clothing and gloves. 

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.01 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): -0.01 ; (4)ACD/LogD (pH 7.4): 0 ; (5)ACD/BCF (pH 5.5): 1 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 23.42 ; (8)ACD/KOC (pH 7.4): 23.97 ; (9)#H bond acceptors: 2 ; (10)#H bond donors: 2 ; (11)#Freely Rotating Bonds: 1 ; (12)Index of Refraction: 1.474 ; (13)Molar Refractivity: 23.92 cm³ ; (14)Molar Volume: 85 cm³ ; (15)Polarizability: 9.48×10^-24 cm³ ; (16)Surface Tension: 38.6 dyne/cm ; (17)Enthalpy of Vaporization: 51.48 kJ/mol ; (18)Vapour Pressure: 0.00484 mmHg at 25°C. People can use the following data to convert to the molecule structure. SMILES: N#C\C=C(/N)C; InChI: InChI=1/C4H6N2/c1-4(6)2-3-5/h2H,6H2,1H3/b4-2-.