2-(4-Nitrophenyl)propiononitrile

The CAS register number of 2-(4-Nitrophenyl)propiononitrile is 50712-63-5. It also can be called as Benzeneacetonitrile, a-methyl-4-nitro- and the IUPAC name about this chemical is 2-(4-nitrophenyl)propanenitrile. The molecular formula about this chemical is C₉H₈N₂O₂ and molecular weight is 176.17. It belongs to the following product categories, such as C8 to C9; Cyanides/Nitriles; Nitrogen Compounds and so on. When you are using it, please do not breathe dust and avoid contact with skin and eyes.

Physical properties about 2-(4-Nitrophenyl)propiononitrile are: (1)ACD/LogP: 1.53; (2)ACD/LogD (pH 5.5): 1.53; (3)ACD/LogD (pH 7.4): 1.53; (4)ACD/BCF (pH 5.5): 8.51; (5)ACD/BCF (pH 7.4): 8.51; (6)ACD/KOC (pH 5.5): 161.2; (7)ACD/KOC (pH 7.4): 161.2; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 69.61Ų; (11)Index of Refraction: 1.561; (12)Molar Refractivity: 46.89 cm³; (13)Molar Volume: 144.7 cm³; (14)Polarizability: 18.59x10^-24cm³; (15)Surface Tension: 50.6 dyne/cm; (16)Enthalpy of Vaporization: 56.61 kJ/mol; (17)Boiling Point: 324.1 °C at 760 mmHg; (18)Vapour Pressure: 0.000251 mmHg at 25°C.

Preparation: this chemical can be prepared by nitrobenzene and 2-chloro-propionitrile. This reaction will need reagent NaOH and solvent dimethylsulfoxide. The reaction time is 1 hour(s) at ambient temperature. The yield is about 34%.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccc(cc1)C(C#N)C
(2)InChI: InChI=1/C9H8N2O2/c1-7(6-10)8-2-4-9(5-3-8)11(12)13/h2-5,7H,1H3
(3)InChIKey: QCPKTMACPAKCKW-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C9H8N2O2/c1-7(6-10)8-2-4-9(5-3-8)11(12)13/h2-5,7H,1H3
(5)Std. InChIKey: QCPKTMACPAKCKW-UHFFFAOYSA-N