CAS No.6967-29-9,N-CHLOROACETYL-2,6-DIETHYLANILINE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	6967-29-9
Name:	N-CHLOROACETYL-2,6-DIETHYLANILINE
Article Data:	17

Formula:	C₁₂H₁₆ClNO
Molecular Weight:	225.718
Synonyms:	Acetanilide,2-chloro-2',6'-diethyl- (7CI,8CI);2-Chloro-2',6'-diethylacetanilide;2-Chloro-N-(2,6-diethylphenyl)acetamide;2',6'-Diethyl-2-chloroacetanilide;2',6'-Diethylchloroacetanilide;N-(2,6-Diethylphenyl)chloroacetamide;NSC68291;w-Chloro-2',6'-diethylacetanilide;
EINECS:	214-460-7
Density:	1.131g/cm³
Melting Point:	128-130 °C
Boiling Point:	369.2 °C at 760mmHg
Flash Point:	177.1 °C
Solubility:	insoluble in water at normal temperature
Appearance:	White crystal
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	29.10000
LogP:	3.06170

Synthetic route

: 579-66-8
2,6-diethylaniline

: 79-04-9
chloroacetyl chloride

: 6967-29-9
2-chloro-2',6'-diethylacetanilide

Conditions

Conditions	Yield
In ethyl acetate for 2h; Acylation; Heating;	99.1%
With triethylamine In dichloromethane at 0 - 20℃; for 6h;	82.72%
sodium acetate In acetic acid at 0℃; for 0.5h; Acylation;

: 593-71-5
Chloroiodomethane

: 20458-99-5
2,6-diethylphenylisocyanate

: 6967-29-9
2-chloro-2',6'-diethylacetanilide

Conditions

Conditions	Yield
With methyllithium lithium bromide In diethyl ether at -78℃;	95%
With methyllithium; lithium bromide In diethyl ether at -78℃; for 0.5h; chemoselective reaction;	95%

: 15972-60-8
Alachlor

: 6967-29-9
2-chloro-2',6'-diethylacetanilide

Conditions

Conditions	Yield
With hydrogenchloride In acetone for 4h; Hydrolysis; Heating;

: 579-66-8
2,6-diethylaniline

: 79-04-9
chloroacetyl chloride

: 6967-29-9
2-chloro-2',6'-diethylacetanilide

Conditions

Conditions	Yield
In ethyl acetate for 2h; Acylation; Heating;	99.1%
With triethylamine In dichloromethane at 0 - 20℃; for 6h;	82.72%
sodium acetate In acetic acid at 0℃; for 0.5h; Acylation;

: 593-71-5
Chloroiodomethane

: 20458-99-5
2,6-diethylphenylisocyanate

: 6967-29-9
2-chloro-2',6'-diethylacetanilide

Conditions

Conditions	Yield
With methyllithium lithium bromide In diethyl ether at -78℃;	95%
With methyllithium; lithium bromide In diethyl ether at -78℃; for 0.5h; chemoselective reaction;	95%

: 15972-60-8
Alachlor

: 6967-29-9
2-chloro-2',6'-diethylacetanilide

Conditions

Conditions	Yield
With hydrogenchloride In acetone for 4h; Hydrolysis; Heating;

: 6967-29-9
2-chloro-2',6'-diethylacetanilide

: 1074-82-4
potassium phtalimide

: 70752-53-3
2-amino-2',6'-diethylacetanilide

Conditions

Conditions	Yield
In N-methyl-acetamide	92%

: 69602-59-1
1-ethoxy-2-chloromethoxyethane

: 6967-29-9
2-chloro-2',6'-diethylacetanilide

: 85211-82-1
2-Chloro-N-(2,6-diethyl-phenyl)-N-(2-ethoxy-ethoxymethyl)-acetamide

Conditions

Conditions	Yield
With sodium hydroxide; PEG-400 In benzene at 15℃; for 2h;	90%

: 20052-60-2
7-Hydroxy-2,2,5-trimethyl-4-chromanone

: 6967-29-9
2-chloro-2',6'-diethylacetanilide

: 133035-38-8
N-(2,6-Diethyl-phenyl)-2-(2,2,5-trimethyl-4-oxo-chroman-7-yloxy)-acetamide

Conditions

Conditions	Yield
With potassium carbonate; sodium iodide In acetone for 6h; Heating;	86.4%

: 74094-45-4
2,3-dihydro-7-hydroxy-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one

: 6967-29-9
2-chloro-2',6'-diethylacetanilide

: 133035-55-9
N-(2,6-Diethyl-phenyl)-2-(6-methoxy-2,2-dimethyl-4-oxo-chroman-7-yloxy)-acetamide

Conditions

Conditions	Yield
With potassium carbonate; sodium iodide In acetone for 6h; Heating;	80.3%

Raw Materials

579-66-8

20458-99-5

79-04-9

593-71-5

Downstream Products

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Specification

The IUPAC name of this chemical is 2-chloro-N-(2,6-diethylphenyl)acetamide. With the CAS registry number 6967-29-9, it is also named as Acetamide, 2-chloro-N-(2,6-diethylphenyl)-. The product's categories are herbicide intermediates; pesticide intermediates; amide herbicides. The pure product is white crystal which is insoluble in water at normal temperature, slightly soluble in ethanol, acetone and other organic solvents.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.61; (4)ACD/LogD (pH 7.4): 3.61; (5)ACD/BCF (pH 5.5): 327.33; (6)ACD/BCF (pH 7.4): 327.36; (7)ACD/KOC (pH 5.5): 2196.93; (8)ACD/KOC (pH 7.4): 2197.15; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.559; (13)Molar Refractivity: 64.47 cm³; (14)Molar Volume: 199.5 cm³; (15)Polarizability: 25.55×10^-24 cm³; (16)Surface Tension: 40.2 dyne/cm; (17)Enthalpy of Vaporization: 61.6 kJ/mol; (18)Vapour Pressure: 1.2E-05 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Tautomer Count: 2; (21)Exact Mass: 225.092042; (22)MonoIsotopic Mass: 225.092042; (23)Topological Polar Surface Area: 29.1; (24)Heavy Atom Count: 15; (25)Complexity: 196.

Preparation of 2-Chloro-N-(2,6-diethylphenyl)acetamide: Adding xylene and chloroacetic acid in the reactor, and then tranferring it to another reactor after heating a certain time. Adding 2,6-diethyl aniline, dropping phosphorus trichloride under stirring, adding water slowly after rising temperature a certain time, standing to laminate for separate. Xylene liquid move to crystallization reactor to split. Finally, we can get the product by filtering.

Uses of 2-Chloro-N-(2,6-diethylphenyl)acetamide: It is used as intermediate of herbicides alachlor, butachlor and pretilachlor. And it reacts with 7-hydroxy-2,2-dimethyl-chroman-4-one to get N-(2,6-diethyl-phenyl)-2-(2,2-dimethyl-4-oxo-chroman-7-yloxy)-acetamide. This reaction needs reagent K₂CO₃ and NaI and solvent acetone by heating. The reaction time is 6hours. The yield is 76.8%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. 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.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(Nc1c(cccc1CC)CC)CCl
2. InChI:InChI=1/C12H16ClNO/c1-3-9-6-5-7-10(4-2)12(9)14-11(15)8-13/h5-7H,3-4,8H2,1-2H3,(H,14,15)