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CAS No.: | 29455-11-6 |
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Name: | 4-METHOXY-3,5-DINITROTOLUENE |
Molecular Structure: | |
Formula: | C8H8N2O5 |
Molecular Weight: | 212.162 |
Synonyms: | 2-methoxy-5-methyl-1,3-dinitro-benzene;2,6-Dinitro-4-methylanisole;Methyl 4-methyl-2,6-dinitrophenyl ether;2-Methoxy-5-methyl-1,3-dinitrobenzene;benzene, 2-methoxy-5-methyl-1,3-dinitro-; |
Density: | 1.383 g/cm3 |
Melting Point: | 124 °C |
Boiling Point: | 368.9 °C at 760 mmHg |
Flash Point: | 182.9 °C |
Appearance: | YELLOW POWDER. |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 100.87000 |
LogP: | 2.86640 |
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The 2,6-Dinitro-4-methyl anisole, with the CAS registry number 29455-11-6, has the systematic name of 2-methoxy-5-methyl-1,3-dinitrobenzene. It is also called Methyl 4-methyl-2,6-dinitrophenyl ether. And the molecular formula of the chemical is C8H8N2O5.
The characteristics of 2,6-Dinitro-4-methyl anisole are as followings: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 7; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 100.87 Å2; (7)Index of Refraction: 1.577; (8)Molar Refractivity: 50.84 cm3; (9)Molar Volume: 153.3 cm3; (10)Polarizability: 20.15×10-24cm3; (11)Surface Tension: 52.3 dyne/cm; (12)Density: 1.383 g/cm3; (13)Flash Point: 182.9 °C; (14)Enthalpy of Vaporization: 59.14 kJ/mol; (15)Boiling Point: 368.9 °C at 760 mmHg; (16)Vapour Pressure: 2.62E-05 mmHg at 25°C.
Uses of 2,6-Dinitro-4-methyl anisole: It can be used to produce 2-methoxy-3-nitro-5-methylaniline. This reaction will need reagent 22% ammonium sulfide, and the menstruum methanol. The reaction time is 40 minutes with heating, and the yield is about 55%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c1cc(cc([N+]([O-])=O)c1OC)C
(2)InChI: InChI=1/C8H8N2O5/c1-5-3-6(9(11)12)8(15-2)7(4-5)10(13)14/h3-4H,1-2H3
(3)InChIKey: HVNUPXQONRHUOX-UHFFFAOYAI