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CAS No.: | 527-61-7 |
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Name: | 2,6-DIMETHYLBENZOQUINONE |
Article Data: | 199 |
Molecular Structure: | |
Formula: | C8H8O2 |
Molecular Weight: | 136.15 |
Synonyms: | p-Benzoquinone,2,6-dimethyl- (8CI);2,6-Dimethyl-1,4-benzoquinone;2,6-Dimethyl-2,5-cyclohexadiene-1,4-dione;2,6-Dimethyl-p-benzoquinone;2,6-Dimethylbenzoquinone;2,6-Xyloquinone;3,5-Dimethyl-1,4-benzoquinone;3,5-Dimethylbenzoquinone;NSC 17549;m-Xyloquinone; |
EINECS: | 208-420-8 |
Density: | 1.115g/cm3 |
Melting Point: | 71-73 °C(lit.) |
Boiling Point: | 200.9 °C at 760 mmHg |
Flash Point: | 71.1 °C |
Solubility: | Soluble in chloroform. Insoluble in water. |
Appearance: | yellow solid |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 37/39-26 |
PSA: | 34.14000 |
LogP: | 1.03080 |
Conditions | Yield |
---|---|
With nitric acid; sodium nitrite In methanol at -10℃; | 100% |
With dihydrogen peroxide; bis-(tributyltin oxide) dioxochromium(VI) In benzene at 50℃; for 2h; | 91% |
With air; cobalt(II) phthalocyanine; Montmorillonite K10 In 1,4-dioxane; water at 20℃; for 6h; | 90% |
Conditions | Yield |
---|---|
With titanium superoxide; dihydrogen peroxide; acetic acid In water at 50℃; for 2h; | 97% |
With Oxone; sodium iodide; benzene In water; acetonitrile at 40℃; Reagent/catalyst; Temperature; | 96% |
With [N,N'-bis(salicylidene)ethane-1,2-diaminato]cobalt(II); oxygen In N,N-dimethyl-formamide | 95% |
2.6-dimethylphenol
A
1,4-dihydroxy-2,6-dimethylbenzene
B
2,6-dimethyl-1,4-benzoquinone
Conditions | Yield |
---|---|
With dihydrogen peroxide; Ti-superoxide In water; acetic acid at 50 - 60℃; for 1.25h; Product distribution / selectivity; | A 2% B 97% |
Conditions | Yield |
---|---|
With oxygen In water; acetonitrile at 40℃; under 15001.5 Torr; for 1h; Green chemistry; | 90% |
With tert.-butylhydroperoxide In decane; acetonitrile at 70℃; for 3h; Catalytic behavior; regioselective reaction; | 88% |
With 2,6-dicarboxypyridinium fluorochromate at 20℃; for 0.166667h; | 86% |
4,4-dimethoxy-3,5-dimethylcyclohexa-2,5-dien-1-one
2,6-dimethyl-1,4-benzoquinone
Conditions | Yield |
---|---|
With sulfuric acid In 1,2-dimethoxyethane for 1h; Hydrolysis; Heating; | 90% |
Conditions | Yield |
---|---|
With cerium(IV) chlorate; 4-amino-phenol In perchloric acid for 2h; | 88% |
Oxydation; | |
With potassium nitrososulfonate |
Conditions | Yield |
---|---|
With oxygen; copper dichloride In water; N,N-dimethyl-formamide at 60℃; for 16h; | 88% |
Conditions | Yield |
---|---|
With oxygen; acetone oxime In various solvent(s) at 40℃; under 860.3 Torr; for 6h; | A 87% B 4% |
With oxygen In various solvent(s) at 60℃; under 860.3 Torr; for 5h; Product distribution; Mechanism; Rate constant; var. aditives, times, solvents; | A 77.7% B 3.7% |
With oxygen; diethylamine In various solvent(s) at 60℃; under 860.3 Torr; for 4h; Product distribution; other amines; variation of condition; | |
With oxygen; diethylamine In various solvent(s) at 60℃; under 860.3 Torr; for 4h; Yield given. Yields of byproduct given; |
Conditions | Yield |
---|---|
With oxygen In methanol at 21.85℃; Irradiation; | 86% |
2,5-dimethylbenzamide
2,6-dimethyl-1,4-benzoquinone
Conditions | Yield |
---|---|
With sodium hydrogen sulfate; [bis(acetoxy)iodo]benzene In water; acetonitrile at 20℃; for 0.666667h; | 85% |
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The 2,5-Cyclohexadiene-1,4-dione,2,6-dimethyl-, with CAS registry number 527-61-7, belongs to the following product categories: (1)Anthraquinones, Hydroquinones and Quinones; (2)Benzoquinones; (3)Benzoquinones, etc. (Charge Transfer Complexes); (4)Charge Transfer Complexes for Organic Metals; (5)Functional Materials; (6)C7 to C8; (7)Carbonyl Compounds; (8)Ketones. It has the systematic name of 2,6-dimethylcyclohexa-2,5-diene-1,4-dione. This chemical is a kind of yellow solid. What's more, its EINECS is 208-420-8.
Physical properties of 2,5-Cyclohexadiene-1,4-dione,2,6-dimethyl-: (1)ACD/LogP: 1.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.45; (4)ACD/LogD (pH 7.4): 1.45; (5)ACD/BCF (pH 5.5): 7.39; (6)ACD/BCF (pH 7.4): 7.39; (7)ACD/KOC (pH 5.5): 145.72; (8)ACD/KOC (pH 7.4): 145.72; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.51; (14)Molar Refractivity: 36.54 cm3; (15)Molar Volume: 122 cm3; (16)Polarizability: 14.48×10-24cm3; (17)Surface Tension: 36 dyne/cm; (18)Density: 1.115 g/cm3; (19)Flash Point: 71.1 °C; (20)Enthalpy of Vaporization: 43.71 kJ/mol; (21)Boiling Point: 200.9 °C at 760 mmHg; (22)Vapour Pressure: 0.317 mmHg at 25°C.
Preparation: this chemical can be prepared by 2,6-dimethyl-phenol. This reaction will need reagent aqueous NO(SO3K)2.
Uses of 2,5-Cyclohexadiene-1,4-dione,2,6-dimethyl-: it can be used to produce 2,6-dimethyl-hydroquinone. This reaction will need reagents Zn, AcOH.
When you are using this chemical, please be cautious about it as the following:
The 2,5-Cyclohexadiene-1,4-dione,2,6-dimethyl- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1\C=C(/C(=O)/C(=C/1)C)C
(2)InChI: InChI=1/C8H8O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3
(3)InChIKey: SENUUPBBLQWHMF-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C8H8O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3
(5)Std. InChIKey: SENUUPBBLQWHMF-UHFFFAOYSA-N