4-NITROPHENYLACETYLENE

The Benzene,1-ethynyl-4-nitro-, with the CAS registry number 937-31-5, is also known as 4-Nitrophenylacetylene. It belongs to the product categories of Pharmacetical; Miscellaneous; Aromatics Compounds; Aromatics; Alkynes; Organic Building Blocks; Terminal. This chemical's molecular formula is C₈H₅NO₂ and molecular weight is 147.13. What's more, its systematic name is 1-ethynyl-4-nitrobenzene.

Physical properties of Benzene,1-ethynyl-4-nitro- are: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 2.13; (5)ACD/BCF (pH 5.5): 24.48; (6)ACD/BCF (pH 7.4): 24.48; (7)ACD/KOC (pH 5.5): 343.35; (8)ACD/KOC (pH 7.4): 343.35; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.82 Å²; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 39.84 cm³; (15)Molar Volume: 119.7 cm³; (16)olarizability: 15.79×10^-24cm³; (17)Surface Tension: 51.1 dyne/cm; (18)Density: 1.22 g/cm³; (19)Flash Point: 112.5 °C; (20)Enthalpy of Vaporization: 46.41 kJ/mol; (21)Boiling Point: 246.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0423 mmHg at 25°C.

Preparation: this chemical can be prepared by cis-b-bromo-4-nitro-styrene at the temperature of 20°C. This reaction will need reagent NaOH and solvent aq. ethanol with the reaction time of 30 min. The yield is about 75%.

Uses of Benzene,1-ethynyl-4-nitro-: it can be used to prepare dimethyl-(4-nitro-phenethyl)-amine by heating. It will need reagent sodium cyanoborohydride and solvent ethanol with the reaction time of 24 hours. The yield is about 94%.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccc(C#C)cc1
(2)Std. InChI: InChI=1S/C8H5NO2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H
(3)Std. InChIKey: GAZZTEJDUGESGQ-UHFFFAOYSA-N