CAS No.576-26-1,2,6-Dimethylphenol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	576-26-1
Name:	2,6-Dimethylphenol
Article Data:	249

Formula:	C₈H₁₀O
Molecular Weight:	122.167
Synonyms:	2,6-Xylenol(8CI);1-Hydroxy-2,6-dimethylbenzene;NSC 2123;
EINECS:	209-400-1
Density:	1.15 g/cm³
Melting Point:	43-45 °C(lit.)
Boiling Point:	201.1 °C at 760 mmHg
Flash Point:	78.3 °C
Solubility:	10 g/L (20 °C) in water
Appearance:	Colorless to off-white crystalline olid
Hazard Symbols:	T, N
Risk Codes:	24/25-34-51/53
Safety:	26-36/37/39-45-61
Transport Information:	UN 2261 6.1/PG 2
PSA:	20.23000
LogP:	2.00900

Synthetic route

: 1-tert-butoxycarbonyloxy-2,6-dimethylbenzene

: 576-26-1
2.6-dimethylphenol

Conditions

Conditions	Yield
With sodium methylate In methanol; dichloromethane at 20℃; for 3h;	98%
With hydrogenchloride In 1,4-dioxane for 3h; Product distribution; Heating; deprotection;	91%
In 2,2,2-trifluoroethanol at 100℃; for 1h; Microwave irradiation;	96 %Spectr.

: 879-97-0
2,6-dimethyl-4-tert-butylphenol

A: 576-26-1
2.6-dimethylphenol

B: 115-11-7
isobutene

Conditions

Conditions	Yield
aluminum oxide; nickel(II) sulphate In various solvent(s) at 305℃; Product distribution; fixed, quartz powder bed tubular reactor; gaseous phase in N2 flow; varied: temperature 280 to 330 deg C; N2 flow; quartz powder/catalyst ratio; residence time; substrates other alkylated phenols too;	A 97.5% B n/a

: 2816-57-1
2,6-dimethylcyclohexanone

: 5337-72-4
2,6-dimethylcyclohexanol

: 576-26-1
2.6-dimethylphenol

Conditions

Conditions	Yield
	97%

: 15827-34-6
2,6-bis-<(dimethyamino)methyl>phenol

: 576-26-1
2.6-dimethylphenol

Conditions

Conditions	Yield
With hydrogen; nickel-titanium-aluminum In various solvent(s) at 160℃; for 3h;	96.2%
With hydrogen; nickel-titanium-aluminum In various solvent(s) at 160℃; for 3h; Product distribution; Rate constant; Thermodynamic data; other temperatures; other concentrations of title compound;	96.2%

: 2816-57-1
2,6-dimethylcyclohexanone

: 576-26-1
2.6-dimethylphenol

Conditions

Conditions	Yield
With diethyl dibromomalonate at 100℃; for 48h; Dehydrogenation;	96%
at 330 - 335℃; Leiten ueber Palladium/Kohle;

: 6781-98-2
2,6-dimethyl-1-chlorobenzene

: 576-26-1
2.6-dimethylphenol

Conditions

Conditions	Yield
With cesiumhydroxide monohydrate; bis[(trimethylsilyl)methyl](1,5-cyclooctadiene)palladium(II); 2-((di-adamantan-1-yl)phosphaneyl)-1-(2,6-diisopropylphenyl)-1H-imidazole In tetrahydrofuran at 24℃; for 20h; Inert atmosphere;	96%
With potassium hydroxide; tris-(dibenzylideneacetone)dipalladium(0); tert-butyl XPhos In 1,4-dioxane; water at 100℃; for 8h;	94%
With 5-(di-tert-butylphosphino)-1′, 3′, 5′-triphenyl-1′H-[1,4′]bipyrazole; tris-(dibenzylideneacetone)dipalladium(0); cesiumhydroxide monohydrate In tetrahydrofuran at 24℃; Inert atmosphere; Glovebox; Sealed tube;	92%
Stage #1: 2,6-dimethyl-1-chlorobenzene With potassium hydroxide; tris-(dibenzylideneacetone)dipalladium(0); 2-((di-adamantan-1-yl)phosphaneyl)-1-(2,6-diisopropylphenyl)-1H-imidazole In 1,4-dioxane; water at 100℃; for 20h; Inert atmosphere; Stage #2: With hydrogenchloride In 1,4-dioxane; water at 20℃; Inert atmosphere;	90%

: 100379-00-8
2,6-dimethylbenzene boronic acid

: 576-26-1
2.6-dimethylphenol

Conditions

Conditions	Yield
With water; caesium carbonate; hydrazine hydrate at 80℃; for 12h;	96%
With water; 3-chloro-benzenecarboperoxoic acid In ethanol at 20℃; for 6h;	94%
With 2,5-dimethylfuran; zinc(II) phthalocyanine; oxygen; citric acid In tetrahydrofuran at 25℃; under 760.051 Torr; for 1.5h; Irradiation; Sealed tube; Schlenk technique;	93%

: 100379-00-8
2,6-dimethylbenzene boronic acid

: 7722-84-1
dihydrogen peroxide

: 576-26-1
2.6-dimethylphenol

Conditions

Conditions	Yield
With ammonium bicarbonate In water at 20℃; for 2h; Schlenk technique;	95%

: 438247-33-7
Ni(CH2C(CH3)2C6H5)OC6H3(CH3)2(((CH3)2CH)2P(CH2)2P(CH(CH3)2)2)

A: 576-26-1
2.6-dimethylphenol

: 438247-37-1
Ni(CH2C(CH3)2C6H4)(((CH3)2CH)2P(CH2)2P(CH(CH3)2)2)

Conditions

Conditions	Yield
In tetrahydrofuran (N2); stirring a soln. of nickel complex in THF at room temp. for 12 h; evapn., extn. with Et2O, filtration, concn., addn. of petroleum ether, cooling to -30°C; elem. anal.;	A n/a B 94%

: potassium 2,6-dimethylphenyltrifluoroborate

: 576-26-1
2.6-dimethylphenol

Conditions

Conditions	Yield
With Oxone; water In acetone at 20℃; for 0.0333333h;	94%

Raw Materials

876-98-2

71-43-2

879-97-0

111-87-5

526-73-8

4919-37-3

608-28-6

7722-84-1

Downstream Products

100-52-7

89-64-5

634-65-1

16737-71-6

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The IUPAC name of 2,6-Dimethylphenol is 2,6-dimethylphenol. With the CAS registry number 576-26-1, it is also named as 1-Hydroxy-2,6-dimethylbenzene. The product's categories are aromatic phenols; phenoles and thiophenoles. It is colorless to off-white crystalline solid with a sweet tarry odor. And this chemical is soluble in alcohol, ether, chloroform, benzene and alkali solution, very slightly soluble in cold water. In addition, it is stable, very flammable, and incompatible with oxidizing agents, acid chlorides, acid anhydrides, steel, copper, copper alloys, bases, acid chlorides. Furthermore, 2,6-Dimethylphenol should be stored away from extreme heat and away from strong oxidizing agents.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.4; (4)ACD/LogD (pH 7.4): 2.4; (5)ACD/BCF (pH 5.5): 39.41; (6)ACD/BCF (pH 7.4): 39.39; (7)ACD/KOC (pH 5.5): 482.78; (8)ACD/KOC (pH 7.4): 482.51; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.54; (13)Molar Refractivity: 37.78 cm³; (14)Molar Volume: 120.4 cm³; (15)Polarizability: 14.97×10^-24 cm³; (16)Surface Tension: 37.2 dyne/cm; (17)Enthalpy of Vaporization: 45.51 kJ/mol; (18)Vapour Pressure: 0.221 mmHg at 25°C; (19)Tautomer Count: 2; (20)Exact Mass: 122.073165; (21)MonoIsotopic Mass: 122.073165; (22)Topological Polar Surface Area: 20.2; (23)Heavy Atom Count: 9; (24)Complexity: 80.6.

Preparation 2,6-Dimethylphenol: Using phenol or orthocresol as raw material, then they have a gas phase catalytic reaction with methanol. Through distillation and purification, we can obtain the product and its purity is over 99%.

Uses of 2,6-Dimethylphenol: It is an intermediate for the manufacture of polyphenylene oxide and modified phenolic resins and phosphate esters. And it is also used in the production of hydraulic fluids, in halogenation and aminolysis reactions.

When you are using this chemical, please be cautious about it as the following:
It is toxic in contact with skin and if swallowed. And it is also toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
1. Smiles: c1(c(cccc1C)C)O;
2. InChI: InChI=1/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3.

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mammal (species unspecified)	LC	inhalation	> 270mg/m³ (270mg/m³)		Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(4), Pg. 43, 1976.
mouse	LD50	intraperitoneal	150mg/kg (150mg/kg)		National Technical Information Service. Vol. AD691-490,
mouse	LD50	intravenous	80mg/kg (80mg/kg)	BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: SLEEP	Journal of Medicinal Chemistry. Vol. 23, Pg. 1350, 1980.
mouse	LD50	oral	450mg/kg (450mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(4), Pg. 43, 1976.
mouse	LD50	skin	920mg/kg (920mg/kg)		Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 18(2), Pg. 58, 1974.
rabbit	LD50	oral	700mg/kg (700mg/kg)	BEHAVIORAL: ATAXIA BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Hygiene and Sanitation Vol. 33(7-9), Pg. 329, 1968.
rabbit	LD50	skin	1gm/kg (1000mg/kg)		Industrial Hygiene Foundation of America, Chemical and Toxicological Series, Bulletin. Vol. 6, Pg. 1, 1967.
rat	LD50	oral	296mg/kg (296mg/kg)		Gigiena Truda i Professional'naya Patologiya v Estonskoi SSR. Labor Hygiene and Occupational Pathology in the Estonian SSR. Vol. 8, Pg. 145, 1972.
rat	LD50	skin	2325mg/kg (2325mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 20(4), Pg. 43, 1976.