ISOPROPYLIDENEMALONONITRILE

The Propanedinitrile,2-(1-methylethylidene)-, with CAS registry number 13166-10-4, belongs to the following product categories: (1)Dinitriles; (2)Dinitriles & Trinitriles. It has the systematic name of propan-2-ylidenepropanedinitrile. This chemical should be kept in the refrigerator. And the chemical formula of this chemical is C₆H₆N₂.

Physical properties of Propanedinitrile,2-(1-methylethylidene)-: (1)ACD/LogP: 0.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.92; (4)ACD/LogD (pH 7.4): 0.92; (5)ACD/BCF (pH 5.5): 2.92; (6)ACD/BCF (pH 7.4): 2.92; (7)ACD/KOC (pH 5.5): 75.02; (8)ACD/KOC (pH 7.4): 75.02; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 47.58 Å²; (13)Index of Refraction: 1.459; (14)Molar Refractivity: 29.41 cm³; (15)Molar Volume: 107.5 cm³; (16)Polarizability: 11.66×10^-24cm³; (17)Surface Tension: 37.9 dyne/cm; (18)Density: 0.986 g/cm³; (19)Flash Point: 100.6 °C; (20)Enthalpy of Vaporization: 45.21 kJ/mol; (21)Boiling Point: 215.7 °C at 760 mmHg; (22)Vapour Pressure: 0.146 mmHg at 25°C.

Preparation: this chemical can be prepared by propan-2-one and malononitrile. The yield is about 76%.

Uses of Propanedinitrile,2-(1-methylethylidene)-: it can be used to produce 4-bromo-2-cyano-3-methyl-2-butenenitrile. This reaction will need reagent Br₂.

When you are using this chemical, please be cautious about it as the following:
The Propanedinitrile,2-(1-methylethylidene)- irritates to eyes, respiratory system and skin. And it is toxic by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: N#C\C(C#N)=C(/C)C
(2)InChI: InChI=1/C6H6N2/c1-5(2)6(3-7)4-8/h1-2H3
(3)InChIKey: NVBHWAQBDJEGEO-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C6H6N2/c1-5(2)6(3-7)4-8/h1-2H3
(5)Std. InChIKey: NVBHWAQBDJEGEO-UHFFFAOYSA-N