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Name |
Benzene,1,4-dimethoxy-2-(2-nitro-1-propen-1-yl)- |
EINECS | 242-573-1 |
CAS No. | 18790-57-3 | Density | 1.168 g/cm3 |
PSA | 64.28000 | LogP | 2.86450 |
Solubility | N/A | Melting Point |
75 °C |
Formula | C11H13NO4 | Boiling Point | 355.7 °C at 760 mmHg |
Molecular Weight | 223.229 | Flash Point | 157.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2, 5-Dimethoxy-β-methyl-β-nitrostyrene;1,4-Dimethoxy-2-(2-nitroprop-1-en-1-yl)benzene;1-(2, 5-Dimethoxyphenyl)-2-nitropropene; |
Article Data | 6 |
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