1,1,1-TRIS(2-CYANOETHYL)NITROMETHANE

The Heptanedinitrile,4-(2-cyanoethyl)-4-nitro-, with the CAS registry number 1466-48-4, is also known as 3-(2-Cyanoethyl)-3-nitropentane-1,5-dicarbonitrile. Its EINECS registry number is 215-983-3. This chemical's molecular formula is C₁₀H₁₂N₄O₂ and molecular weight is 220.23. What's more, both its IUPAC name and systematic name are the same which is called 4-(2-Cyanoethyl)-4-nitroheptanedinitrile. It must be stored in airtight containers and placed in a dry, ventilated place at room temperature.

Physical properties about Heptanedinitrile,4-(2-cyanoethyl)-4-nitro- are: (1)ACD/LogP: -0.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.4; (4)ACD/LogD (pH 7.4): -0.4; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.49; (8)ACD/KOC (pH 7.4): 14.49; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 117.19 Å²; (13)Index of Refraction: 1.491; (14)Molar Refractivity: 54.1 cm³; (15)Molar Volume: 186.5 cm³; (16)Polarizability: 21.44×10^-24 cm³; (17)Surface Tension: 55.1 dyne/cm; (18)Density: 1.18 g/cm³; (19)Flash Point: 265 °C; (20)Enthalpy of Vaporization: 78.62 kJ/mol; (21)Boiling Point: 514.6 °C at 760 mmHg; (22)Vapour Pressure: 1.07E-10 mmHg at 25 °C.

Preparation of Heptanedinitrile,4-(2-cyanoethyl)-4-nitro-: this chemical can be prepared by reaction of acrylonitrile with nitromethane. This reaction needs reagents tetrabutylammonium hydrogen sulfate, KOH and solvents dioxane,
H₂O at temperature of 80 - 85°C. The yield is 84%.

Use of Heptanedinitrile,4-(2-cyanoethyl)-4-nitro-:it is used to produce other chemicals. For example, it is used to produce 4-(2-carboxy-ethyl)-4-nitro-heptanedioic acid. The reaction occurs with reagent conc. HCl and other condition of heating for 45 min. The yield is 94 %.

When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health. As a chemical, it is irritating to eyes, respiratory system and skin. Besides, this chemical is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing. 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: [O-][N+](=O)C(CCC#N)(CCC#N)CCC#N
(2)InChI: InChI=1/C10H12N4O2/c11-7-1-4-10(14(15)16,5-2-8-12)6-3-9-13/h1-6H2
(3)InChIKey: MUPJJZVGSOUSFH-UHFFFAOYAW