3-PHENYLPROPIONITRILE

The cas register number of Heptanenitrile is 629-08-3. It also can be called as Heptane-1-nitrile and the IUPAC Name about this chemical is heptanenitrile. It belongs to the following product categories, such as Pharmaceutical Intermediates, C₆ to C₇, Cyanides/Nitriles, Nitrogen Compounds and so on.

Physical properties about Heptanenitrile are: (1)ACD/LogP: 2.21; (2)ACD/LogD (pH 5.5): 2.21; (3)ACD/LogD (pH 7.4): 2.21; (4)ACD/BCF (pH 5.5): 28.14; (5)ACD/BCF (pH 7.4): 28.14; (6)ACD/KOC (pH 5.5): 379.31; (7)ACD/KOC (pH 7.4): 379.31; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 23.79Ų; (11)Index of Refraction: 1.414; (12)Molar Refractivity: 34.39 cm³; (13)Molar Volume: 137.4 cm³; (14)Polarizability: 13.63x10^-24cm³; (15)Surface Tension: 28.9 dyne/cm; (16)Enthalpy of Vaporization: 42.22 kJ/mol; (17)Boiling Point: 186 °C at 760 mmHg; (18)Vapour Pressure: 0.679 mmHg at 25°C.

Preparation: this chemical can be prepared by heptanal. This reaction will need reagent NH₂OH*HCl and solvent various solvent(s). The reaction time is 5 hour(s) with reaction temperature of 110 - 115 ℃. The yield is about 77%.

Uses of Heptanenitrile: it can be used to produce 2,3,5,6-tetrahexyl-pyrazine at Heating. This reaction will need reagent TiCl₄, Zn and solvent tetrahydrofuran with reaction time of 6 day(s). The yield is about 52%.

When you are using this chemical, please be cautious about it as the following:
This chemical is toxic by inhalation, in contact with skin and if swallowed and it is harmful by inhalation, in contact with skin and if swallowed, it is irritating to eyes, respiratory system and skin. When you are 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 and in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCC#N
(2)InChI: InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3
(3)InChIKey: SDAXRHHPNYTELL-UHFFFAOYSA-N