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2,6-Dimethylbenzoquinone

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Name

2,6-Dimethylbenzoquinone

EINECS 208-420-8
CAS No. 527-61-7 Density 1.115g/cm3
PSA 34.14000 LogP 1.03080
Solubility Soluble in chloroform. Insoluble in water. Melting Point 71-73 °C(lit.)
Formula C8H8O2 Boiling Point 200.9 °C at 760 mmHg
Molecular Weight 136.15 Flash Point 71.1 °C
Transport Information N/A Appearance yellow solid
Safety 37/39-26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 527-61-7 (2,6-DIMETHYLBENZOQUINONE) Hazard Symbols IrritantXi
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;

Article Data 199

2,6-Dimethylbenzoquinone Synthetic route

654-42-2

1,4-dihydroxy-2,6-dimethylbenzene

527-61-7

2,6-dimethyl-1,4-benzoquinone

Conditions
ConditionsYield
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%
576-26-1

2.6-dimethylphenol

527-61-7

2,6-dimethyl-1,4-benzoquinone

Conditions
ConditionsYield
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-formamide95%
576-26-1

2.6-dimethylphenol

A

654-42-2

1,4-dihydroxy-2,6-dimethylbenzene

B

527-61-7

2,6-dimethyl-1,4-benzoquinone

Conditions
ConditionsYield
With dihydrogen peroxide; Ti-superoxide In water; acetic acid at 50 - 60℃; for 1.25h; Product distribution / selectivity;A 2%
B 97%
108-68-9

3,5-Dimethylphenol

527-61-7

2,6-dimethyl-1,4-benzoquinone

Conditions
ConditionsYield
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%
116760-59-9

4,4-dimethoxy-3,5-dimethylcyclohexa-2,5-dien-1-one

527-61-7

2,6-dimethyl-1,4-benzoquinone

Conditions
ConditionsYield
With sulfuric acid In 1,2-dimethoxyethane for 1h; Hydrolysis; Heating;90%
87-62-7

2,6-dimethylaniline

527-61-7

2,6-dimethyl-1,4-benzoquinone

Conditions
ConditionsYield
With cerium(IV) chlorate; 4-amino-phenol In perchloric acid for 2h;88%
Oxydation;
With potassium nitrososulfonate
2374-05-2

4-bromo-2,6-dimethyl-phenol

527-61-7

2,6-dimethyl-1,4-benzoquinone

Conditions
ConditionsYield
With oxygen; copper dichloride In water; N,N-dimethyl-formamide at 60℃; for 16h;88%
527-60-6

Mesitol

A

2233-18-3

4-hydroxy-3,5-dimethylbenzaldehyde

B

527-61-7

2,6-dimethyl-1,4-benzoquinone

Conditions
ConditionsYield
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;
1123-63-3

2,6-dimethyl-4-chlorophenol

527-61-7

2,6-dimethyl-1,4-benzoquinone

Conditions
ConditionsYield
With oxygen In methanol at 21.85℃; Irradiation;86%
55321-98-7

2,5-dimethylbenzamide

527-61-7

2,6-dimethyl-1,4-benzoquinone

Conditions
ConditionsYield
With sodium hydrogen sulfate; [bis(acetoxy)iodo]benzene In water; acetonitrile at 20℃; for 0.666667h;85%

2,6-Dimethylbenzoquinone Specification

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

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