Dimethyl 5-bromoisophthalate

Base Information

• Chemical Name: Dimethyl 5-bromoisophthalate
• CAS No.: 51760-21-5
• Molecular Formula: C10H9 Br O4
• Molecular Weight: 273.083
• Hs Code.: 2917399090
• European Community (EC) Number: 257-386-0
• DSSTox Substance ID: DTXSID9068667
• Nikkaji Number: J294.894J
• Wikidata: Q72469566
• Mol file: 51760-21-5.mol

Synonyms:Dimethyl 5-bromoisophthalate;51760-21-5;5-bromoisophthalic acid dimethyl ester;Dimethyl 5-bromobenzene-1,3-dicarboxylate;Dimethyl5-bromoisophthalate;1,3-Benzenedicarboxylic acid, 5-bromo-, dimethyl ester;Dimethyl-5-bromoisophthalate;1,3-dimethyl 5-bromobenzene-1,3-dicarboxylate;5-Bromo-isophthalic acid dimethyl ester;5-Bromoisophthalic acid, dimethyl ester;EINECS 257-386-0;MFCD00078709;1,3-Benzenedicarboxylic acid, 5-bromo-, 1,3-dimethyl ester;dimethy 5-bromoisophthalate;dimethyl 5-bromoisophtalate;SCHEMBL184614;Dimethyl 5-bromoisophthalate #;DTXSID9068667;YSSJ01126;Dimethyl 5-bromoisophthalate, 97%;Dimethyl 5-bromoisophthalate, 98%;5-bromoisophthalic acid dimethylester;CL9096;AKOS000274971;AM84195;CS-W008948;DS-1835;AC-12317;SY026145;Dimethyl 5-bromo-1,3-benzenedicarboxylate;D4068;FT-0601889;Dimethyl 5-bromoisophthalate, >=98.0% (GC);EN300-7363682;A929707;J-520364

Chemical Property of Dimethyl 5-bromoisophthalate

Chemical Property:

• Vapor Pressure: 0.000347mmHg at 25°C
• Melting Point: 85-89 °C
• Boiling Point: 150 °C
• Flash Point: 146.8°C
• PSA: 52.60000
• Density: 1.505g/cm³
• LogP: 2.02230
• Storage Temp.: Inert atmosphere,Room Temperature
• Water Solubility.: Insoluble in water.
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 271.96842
• Heavy Atom Count: 15
• Complexity: 230

Purity/Quality:

99% ^*data from raw suppliers

Dimethyl 5-Bromoisophthalate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T,Xi
• Hazard Codes: T,Xi
• Statements: 25
• Safety Statements: 45

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC(=O)C1=CC(=CC(=C1)Br)C(=O)OC
• Uses: Dimethyl 5-bromoisophthalate is used as pharmaceutical intermediate.

Technology Process of Dimethyl 5-bromoisophthalate

There total 11 articles about Dimethyl 5-bromoisophthalate 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: 100.0%

methanol (67-56-1) + 5-bromoisophthalic acid (23351-91-9) → dimethyl 5-bromoisophthalate (51760-21-5)

Guidance literature:

5-bromoisophthalic acid; With thionyl chloride; for 5h; Reflux; Inert atmosphere;

methanol; for 12h; Reflux;

DOI:10.1021/acs.inorgchem.6b00954

Reference yield: 93.0%

methanol (67-56-1) + 5-bromobenzene-1,3-dicarboxylic acid chloride (57863-69-1) → dimethyl 5-bromoisophthalate (51760-21-5)

Guidance literature:

In dichloromethane; for 18h;

Reference yield: 90.0%

5-bromoisophthalic acid (23351-91-9) + methyl iodide (74-88-4) → dimethyl 5-bromoisophthalate (51760-21-5)

Guidance literature:

5-bromoisophthalic acid; With caesium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 0.5h;

methyl iodide; In N,N-dimethyl-formamide; at 20 ℃;

upstream raw materials:

methanol

5-bromoisophthalic acid

dimethyl 5-aminoisophthalate

dimethyl Isophthalate

Downstream raw materials:

5-bromo-1,3-dihydroxymethylbenzene

dimethyl 5-(4-tert-butoxycarbonylaminopiperidin-1-yl)isophthalate

C₁₄H₁₄O₆

dimethyl 5-(diethoxyphosphoryl)isophthalate

Refernces

• 1、 -. "COMPOSITIONS AND METHODS FOR SELECTIVE SEPARATION OF HYDROCARBON ISOMERS". Page/Page column 39; 40. . Retrieved 2019/08/29.
• 2、 Duan, Xing,Cui, Yuanjing,Yang, Yu,Qian, Guodong. "A novel methoxy-decorated metal-organic framework exhibiting high acetylene and carbon dioxide storage capacities". . p. 1464 - 1469. Retrieved 2017/03/17.