Product Name

  • Name

    4'-Chloro-2',5'-dimethoxyacetoacetanilide

  • EINECS 224-638-6
  • CAS No. 4433-79-8
  • Article Data6
  • CAS DataBase
  • Density 1.277 g/cm3
  • Solubility
  • Melting Point 102-104 °C
  • Formula C12H14ClNO4
  • Boiling Point 432.7 °C at 760 mmHg
  • Molecular Weight 271.7
  • Flash Point 215.5 °C
  • Transport Information
  • Appearance off-white powder
  • Safety
  • Risk Codes R10; R36/37/38
  • Molecular Structure Molecular Structure of 4433-79-8 (4'-Chloro-2',5'-dimethoxyacetoacetanilide)
  • Hazard Symbols Xi
  • Synonyms 2',5'-Dimethoxy-4'-chloro-acetoacetanilide;C.I. 37613;C.I. Azoic Coupling Component No. 44;Naphthol AS-IRG;
  • PSA 64.63000
  • LogP 2.34780

Synthetic route

4-methyleneoxetan-2-one
674-82-8

4-methyleneoxetan-2-one

4-chloro-2,5-dimethoxy-aniline
6358-64-1

4-chloro-2,5-dimethoxy-aniline

1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene
4433-79-8

1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene

Conditions
ConditionsYield
In ethanol at 30 - 60℃; for 6h; Temperature;98.6%
sodium aceto-acetate
623-58-5

sodium aceto-acetate

4-chloro-2,5-dimethoxy-aniline
6358-64-1

4-chloro-2,5-dimethoxy-aniline

1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene
4433-79-8

1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene

Conditions
ConditionsYield
In chlorobenzene for 6h;92%
ethyl acetoacetate
141-97-9

ethyl acetoacetate

4-chloro-2,5-dimethoxy-aniline
6358-64-1

4-chloro-2,5-dimethoxy-aniline

1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene
4433-79-8

1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene

Conditions
ConditionsYield
With potassium tert-butylate at 120℃; for 2h; Microwave irradiation;
acetylketene
691-45-2

acetylketene

4-chloro-2,5-dimethoxy-aniline
6358-64-1

4-chloro-2,5-dimethoxy-aniline

1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene
4433-79-8

1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene

Conditions
ConditionsYield
at 25℃; for 2h; Temperature;
1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene
4433-79-8

1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene

C12H17ClN2O3

C12H17ClN2O3

Conditions
ConditionsYield
With ammonia; hydrogen In tetrahydrofuran at 120℃; for 24h;85%
[bis(acetoxy)iodo]benzene
3240-34-4

[bis(acetoxy)iodo]benzene

1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene
4433-79-8

1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene

1-(4-chloro-2,5-dimethoxyphenylcarbamoyl)-2-oxopropyl acetate
1353648-04-0

1-(4-chloro-2,5-dimethoxyphenylcarbamoyl)-2-oxopropyl acetate

Conditions
ConditionsYield
In 1,2-dichloro-ethane at 20℃; for 2h;80%
1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene
4433-79-8

1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene

2,2-dichloro-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
42276-58-4

2,2-dichloro-N-(4-chloro-2,5-dimethoxyphenyl)acetamide

Conditions
ConditionsYield
With [bis(acetoxy)iodo]benzene; zinc(II) chloride In 1,4-dioxane at 20℃; for 1h;80%
With iodine trichloride In 1,2-dichloro-ethane at 20℃; for 3h; Schlenk technique;69%
1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene
4433-79-8

1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene

2-(4-chloro-2,5-dimethoxyphenyl)-5-methylisoxazole-3(2H)-one
1417647-05-2

2-(4-chloro-2,5-dimethoxyphenyl)-5-methylisoxazole-3(2H)-one

Conditions
ConditionsYield
With [bis(acetoxy)iodo]benzene; zinc(II) oxide In 1,4-dioxane at 100℃; for 5h; Schlenk technique;79%
C14H14N3O4S(1+)*Cl(1-)

C14H14N3O4S(1+)*Cl(1-)

1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene
4433-79-8

1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene

Pigment Yellow 97

Pigment Yellow 97

Conditions
ConditionsYield
With sodium acetate In water pH=4.5 - 6.5;
4-sulfonatophenyldiazonium salt

4-sulfonatophenyldiazonium salt

1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene
4433-79-8

1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene

C18H17ClN3O7S(1-)*Na(1+)

C18H17ClN3O7S(1-)*Na(1+)

Conditions
ConditionsYield
With sodium hydroxide; sodium acetate at 0℃; pH=5 - 6;
sodium hydroxide
1310-73-2

sodium hydroxide

m-acetoacetoxylidide
97-36-9

m-acetoacetoxylidide

1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene
4433-79-8

1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene

3,3'-dichlorobenzidine
91-94-1

3,3'-dichlorobenzidine

Conditions
ConditionsYield
With acetic acid In water
...Expand
3,3'-dichlorobenzidine
91-94-1

3,3'-dichlorobenzidine

m-acetoacetoxylidide
97-36-9

m-acetoacetoxylidide

1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene
4433-79-8

1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene

C36H33Cl3N6O6
124236-34-6

C36H33Cl3N6O6

Conditions
ConditionsYield
Stage #1: 3,3'-dichlorobenzidine With hydrogenchloride; sodium nitrite In water at -4 - 0℃; for 3h; Cooling with ice;
Stage #2: m-acetoacetoxylidide; 1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene With hydrogenchloride; 1-octadecylguanidinium; acetic acid; 1-aminooctadecane; sodium hydroxide In water at 0℃; Cooling with ice;
Stage #3: With sodium hydroxide In water pH=4.5;
...Expand
3-(4-aminophenylimino)-1-oxo-4,5,6,7-tetrachloroisoindoline

3-(4-aminophenylimino)-1-oxo-4,5,6,7-tetrachloroisoindoline

1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene
4433-79-8

1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene

C26H18Cl5N5O5

C26H18Cl5N5O5

Conditions
ConditionsYield
Stage #1: 3-(4-aminophenylimino)-1-oxo-4,5,6,7-tetrachloroisoindoline With hydrogenchloride In N,N-dimethyl acetamide; water at 5 - 10℃; for 1h;
Stage #2: With sodium nitrate In N,N-dimethyl acetamide; water at 5 - 10℃; for 1h;
Stage #3: 1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene With sodium hydroxide In N,N-dimethyl acetamide; water at 20 - 150℃; Solvent; Temperature;

4'-Chloro-2',5'-dimethoxyacetoacetanilide Specification

This chemical is called Butanamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-oxo-, and its CAS registry number is 4433-79-8. With the molecular formula of C12H14ClNO4, its product categories are Intermediates of Dyes and Pigments; Aromatic amine products. In addition, this chemical should be sealed in the cool and dry place. It is used as intermediate for the manufacture of organic pigments.

ther characteristics of the Butanamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-oxo- can be summarised as followings: (1)ACD/LogP: 2.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.11; (4)ACD/LogD (pH 7.4): 2.11; (5)ACD/BCF (pH 5.5): 23.8; (6)ACD/BCF (pH 7.4): 23.4; (7)ACD/KOC (pH 5.5): 336.43; (8)ACD/KOC (pH 7.4): 330.77; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 68.07 cm3; (15)Molar Volume: 212.6 cm3; (16)Polarizability: 26.98×10-24cm3; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.277 g/cm3; (19)Flash Point: 215.5 °C; (20)Enthalpy of Vaporization: 68.85 kJ/mol; (21)Boiling Point: 432.7 °C at 760 mmHg; (22)Vapour Pressure: 1.09E-07 mmHg at 25°C.

Uses of this chemical: The 1-(4-chloro-2,5-dimethoxy-phenyl)-2,6-dimethyl-4-oxo-1,4-dihydro-pyridine-3-carboxylic acid (4-chloro-2,5-dimethoxy-phenyl)-amide could be obtained by the reactant of Butanamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-oxo-. This reaction needs the reagent of p-toluenesulfonic acid (ptsa), and the solvent of benzene. The yield is 39 %. This reaction should be taken for 24 hours. The other condition is heating.

You can still convert the following datas into molecular structure:
1.SMILES: Clc1cc(OC)c(cc1OC)NC(=O)CC(=O)C
2.InChI: InChI=1/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16)
3.InChIKey: MOUVJGIRLPZEES-UHFFFAOYAX

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