TERT-BUTYLMALONONITRILE

The Propanedinitrile, 2-(1, 1-dimethylethyl)-, with the CAS registry number of 4210-60-0, is also known as tert-Butylpropanedinitrile. It belongs to the product categories of Dinitriles; Dinitriles & Trinitriles. This chemical's molecular formula is C₇H₁₀N₂ and molecular weight is 122.17. What's more, its IUPAC name is 2-tert-Butylpropanedinitrile. In addition, it must be stored in airtight containers and placed in a dry, ventilated place. Meanwhile, it should be avoided contact with light.

Physical properties about Propanedinitrile, 2-(1, 1-dimethylethyl)- are: (1)ACD/LogP: 1.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.08; (4)ACD/LogD (pH 7.4): 1.08; (5)ACD/BCF (pH 5.5): 3.87; (6)ACD/BCF (pH 7.4): 3.87; (7)ACD/KOC (pH 5.5): 91.63; (8)ACD/KOC (pH 7.4): 91.63; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 47.58 Å²; (13)Index of Refraction: 1.434; (14)Molar Refractivity: 34.23 cm³; (15)Molar Volume: 131.2 cm³; (16)Surface Tension: 35.1 dyne/cm; (17)Density: 0.93 g/cm³; (18)Flash Point: 87.1 °C; (19)Enthalpy of Vaporization: 45.42 kJ/mol; (20)Boiling Point: 217.8 °C at 760 mmHg; (21)Vapour Pressure: 0.13 mmHg at 25 °C.

Preparation: this chemical is prepared by 2-tert-Butyl-2-cyano-malononitrile. The reaction needs solvent Dimethylsulfoxide-d6. The reaction temperature is 80 °C. The yield is about 55 %.

Uses of Propanedinitrile, 2-(1, 1-dimethylethyl)-: it is used to produce other chemicals. For example, it is used to produce 2, 3-Di-tert-butyl-2, 3-dicyano-succinonitrile by heating. The reaction needs reagent Di-tert-butylperoxide and solvent Chlorobenzene. The reaction time is 7.5 hours. The yield is about 21 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is toxic by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of 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#CC(C#N)C(C)(C)C
(2) InChI: InChI=1/C7H10N2/c1-7(2,3)6(4-8)5-9/h6H,1-3H3
(3) InChIKey: TUJPHMQZSDKRSL-UHFFFAOYAF