1,4-DIMETHOXY-2-(2-NITROPROP-1-ENYL)BENZENE

The Benzene,1,4-dimethoxy-2-(2-nitro-1-propen-1-yl)-, with the CAS registry number 18790-57-3, is also known as 1-(2, 5-Dimethoxyphenyl)-2-nitropropene. It belongs to the product category of Propanes / Propenes. Its EINECS number is 242-573-1. This chemical's molecular formula is C₁₁H₁₃NO₄ and molecular weight is 223.23. What's more, its IUPAC name is 1,4-dimethoxy-2-(2-nitroprop-1-enyl)benzene.

Physical properties of Benzene,1,4-dimethoxy-2-(2-nitro-1-propen-1-yl)- are: (1)ACD/LogP: 2.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.73; (4)ACD/LogD (pH 7.4): 2.73; (5)ACD/BCF (pH 5.5): 69.67; (6)ACD/BCF (pH 7.4): 69.67; (7)ACD/KOC (pH 5.5): 725.85; (8)ACD/KOC (pH 7.4): 725.85; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 64.28 Å²; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 61.36 cm³; (15)Molar Volume: 190.9 cm³; (16)Polarizability: 24.32×10^-24cm³; (17)Surface Tension: 39.3 dyne/cm; (18)Density: 1.168 g/cm³; (19)Flash Point: 157.8 °C; (20)Enthalpy of Vaporization: 57.71 kJ/mol; (21)Boiling Point: 355.7 °C at 760 mmHg; (22)Vapour Pressure: 6.31E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,5-dimethoxy-benzaldehyde and nitroethane at the temperature of 105°C. This reaction will need reagent NH₄OAc with the reaction time of 7 hours. The yield is about 90%.

Uses of Benzene,1,4-dimethoxy-2-(2-nitro-1-propen-1-yl)-: it can be used to produce (2,5-dimethoxy-phenyl)-acetone oxime. It will need reagents H₂, glacial AcOH, 1 N aq. HCl with the reaction time of 1 hour. This reaction will also need catalyst 10 percent Pd/C. The yield is about 39%.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)C(=Cc1cc(OC)ccc1OC)C
(2)Std. InChI: InChI=1S/C11H13NO4/c1-8(12(13)14)6-9-7-10(15-2)4-5-11(9)16-3/h4-7H,1-3H3
(3)Std. InChIKey: MQFREHNTGKNSRH-UHFFFAOYSA-N