Benzene,1-methyl-4-(2-nitro-1-propen-1-yl)- (29816-55-5)

The 1-(4-Methylphenyl)-2-nitropropene, with the cas registry number 29816-55-5, has the systematic name and IUPAC name of 1-methyl-4-[(1E)-2-nitroprop-1-en-1-yl]benzene. And the molecular formula of the chemical is C₁₀H₁₁NO₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.16; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 45.82 Å²; (7)Index of Refraction: 1.577; (8)Molar Refractivity: 52.83 cm³; (9)Molar Volume: 159.2 cm³; (10)Polarizability: 20.94×10^-24cm³; (11)Surface Tension: 40.8 dyne/cm; (12)Density: 1.112 g/cm³; (13)Flash Point: 123.9 °C; (14)Enthalpy of Vaporization: 50.07 kJ/mol; (15)Boiling Point: 282.7 °C at 760 mmHg; (16)Vapour Pressure: 0.00563 mmHg at 25°C.

Preparation of 1-(4-Methylphenyl)-2-nitropropene: This chemical can be prepared by 4-methyl-benzaldehyde and nitroethane. The reaction will need reagent piperidine, and the reaction time 7 minutes with irradiation. The yield is about 55%. 

Uses of 1-(4-Methylphenyl)-2-nitropropene: It can react with phosphonic acid diisopropyl ester to produce (1-hydroxy-2,6-dimethyl-1H-indol-3-yl)-phosphonic acid diisopropyl ester. This reaction will need reagent K₂CO₃, and the menstruum propan-2-ol. The reaction time is 6 hours with temperature of 60-70°C, and the yield is about 88%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)/C(=C/c1ccc(cc1)C)C
(2)InChI: InChI=1/C10H11NO2/c1-8-3-5-10(6-4-8)7-9(2)11(12)13/h3-7H,1-2H3/b9-7+
(3)InChIKey: JEKFDNFWPBWEKO-VQHVLOKHBM