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

Base Information

• Chemical Name: 4'-Chloro-2',5'-dimethoxyacetoacetanilide
• CAS No.: 4433-79-8
• Deprecated CAS: 83936-61-2
• Molecular Formula: C12H14ClNO4
• Molecular Weight: 271.7
• Hs Code.: 2924299090
• European Community (EC) Number: 224-638-6
• NSC Number: 50638
• UNII: J086QHJ1OC
• DSSTox Substance ID: DTXSID5029265
• Nikkaji Number: J8.727K
• Wikidata: Q27280985
• ChEMBL ID: CHEMBL3185016
• Mol file: 4433-79-8.mol

Synonyms:4433-79-8;4'-Chloro-2',5'-dimethoxyacetoacetanilide;N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanamide;Naphthol AS-IRG;Naphtol AS-IRG;Naphtol AS-LGLL;Naphtanilide LRG;Naphtazol 4J;Naphthol AS 13GH;C.I. Azoic Coupling Component 44;Butanamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-oxo-;2,5-Dimethoxy-4-chloroacetoacetanilide;Acetoacetyl-2,5-dimethoxy-4-chloroanilide;C.I. 37613;Acetoacetanilide, 4'-chloro-2',5'-dimethoxy-;DTXSID5029265;EINECS 224-638-6;NSC 50638;UNII-J086QHJ1OC;J086QHJ1OC;NSC-50638;4-Chloro-2,5-dimethoxyacetoacetanilide;EC 224-638-6;DTXCID109265;CAS-4433-79-8;ACETOACET-2,5-DIMETHOXY-4-CHLOROANILIDE;Azoic Coupling Component 44;CBDivE_007661;N-(4-chloro-2,5-dimethoxy-phenyl)-3-oxo-butanamide;SCHEMBL1118436;CHEMBL3185016;MOUVJGIRLPZEES-UHFFFAOYSA-;NSC50638;Tox21_201666;Tox21_303485;MFCD00026256;STK520725;AKOS000165629;CI AZOIC COUPLING COMPONENT 44;Acetoacet 2,5 Dimethoxy 4 Chloroanilide;NCGC00249094-01;NCGC00257262-01;NCGC00259215-01;CI 37613;C.I.37613;LS-167408;C2100;CS-0154065;FT-0654070;4\'-Chloro-2\',5\'-dimethoxyacetoacetanilide;D89489;N-(2,5-Dimethoxy-4-chlorphenyl)-acetoacetamid;AB00075319-01;ACETOACETO-2,5-DIMETHOXY-4-CHLOROANILIDE;N-(4-Chloro-2,5-dimethoxyphenyl)acetoacetamide;A826549;Butanamida, n-(4-cloro-2,5-dimetoxifenil)-3-oxo-;N-ACETOACETYL-4-CHLORO-2,5-DIMETHOXYANILINE;W-106200;2,5-DIMETHOXY-4-CHLORO-N-ACETOACETYL ANILINE;Q27280985;1-ACETOACETYLAMINO-2,5-DIMETHOXY-4-CHLOROBENZENE;N-(2,5-DIMETHOXY-4-CHLOROPHENYL)ACETOACETAMIDE;trans-4-(3,4-Difluorophenyl)-trans-4-vinylbicyclohexane;N-(2,5-DIMETHOXY-4-CHLOROPHENYL)-3-OXOBUTANAMIDE;N-ACETOACETYL-5-CHLORO-2-AMINO-1,4-DIMETHOXYBENZENE

Chemical Property of 4'-Chloro-2',5'-dimethoxyacetoacetanilide

Chemical Property:

• Appearance/Colour: off-white powder
• Vapor Pressure: 0-0.001Pa at 20-50℃
• Melting Point: 102-104 °C
• Boiling Point: 432.7 °C at 760 mmHg
• PKA: 10.75±0.46(Predicted)
• Flash Point: 215.5 °C
• PSA: 64.63000
• Density: 1.277 g/cm³
• LogP: 2.34780
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 271.0611356
• Heavy Atom Count: 18
• Complexity: 311

Purity/Quality:

99% ^*data from raw suppliers

4'-Chloro-2',5'-dimethoxyacetoacetanilide >98.0%(HPLC)(N) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)CC(=O)NC1=CC(=C(C=C1OC)Cl)OC
• Uses: 4'-Chloro-2',5'-dimethoxyacetoacetanilide is used as intermediate for the manufacture of organic pigments.

Technology Process of 4'-Chloro-2',5'-dimethoxyacetoacetanilide

There total 5 articles about 4'-Chloro-2',5'-dimethoxyacetoacetanilide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 98.6%

4-methyleneoxetan-2-one (674-82-8,2130-41-8) + 4-chloro-2,5-dimethoxy-aniline (6358-64-1) → 1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene (4433-79-8)

Guidance literature:

In ethanol; at 30 - 60 ℃; for 6h; Temperature;

Reference yield: 92.0%

sodium aceto-acetate (623-58-5) + 4-chloro-2,5-dimethoxy-aniline (6358-64-1) → 1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene (4433-79-8)

Guidance literature:

In chlorobenzene; for 6h;

Reference yield:

acetylketene (691-45-2) + 4-chloro-2,5-dimethoxy-aniline (6358-64-1) → 1-acetoacetylamino-4-chloro-2,5-dimethoxy-benzene (4433-79-8)

Guidance literature:

at 25 ℃; for 2h; Temperature;

upstream raw materials:

ethyl acetoacetate

4-chloro-2,5-dimethoxy-aniline

sodium aceto-acetate

acetylketene

Downstream raw materials:

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

(2,5-dimethoxy-4-chlorophenylcarbamoyl)methyl diacetate

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

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

Refernces

• 1、 -. "A 4 - chloro - 2, 5 - dimethoxy acetoacetanilide preparation method (by machine translation)". Paragraph 0026; 0027; 0028; 0029; 0030; 0031; 0032-0035. . Retrieved 2017/08/25.
• 2、 Meng, Fanwang,Cheng, Sufang,Ding, Hong,Liu, Shien,Liu, Yan,Zhu, Kongkai,Chen, Shijie,Lu, Junyan,Xie, Yiqian,Li, Linjuan,Liu, Rongfeng,Shi, Zhe,Zhou, Yu,Liu, Yu-Chih,Zheng, Mingyue,Jiang, Hualiang,Lu, Wencong,Liu, Hong,Luo, Cheng. "Discovery and Optimization of Novel, Selective Histone Methyltransferase SET7 Inhibitors by Pharmacophore- and Docking-Based Virtual Screening". . p. 8166 - 8181. Retrieved 2015/11/09.