4-Bromoisophthalic acid

Base Information

• Chemical Name: 4-Bromoisophthalic acid
• CAS No.: 6939-93-1
• Molecular Formula: C8H5 Br O4
• Molecular Weight: 245.029
• Hs Code.: 2917399090
• European Community (EC) Number: 230-078-3
• NSC Number: 38770
• UNII: AB8MA69VHG
• DSSTox Substance ID: DTXSID50219509
• Nikkaji Number: J153.039I
• Wikidata: Q72445841
• Mol file: 6939-93-1.mol

Synonyms:4-bromoisophthalic acid

Chemical Property of 4-Bromoisophthalic acid

Chemical Property:

• Appearance/Colour: White solid.
• Vapor Pressure: 3.52E-08mmHg at 25°C
• Melting Point: 297-299 ºC
• Refractive Index: 1.4490 (estimate)
• Boiling Point: 430.6°C at 760 mmHg
• PKA: 2.48±0.10(Predicted)
• Flash Point: 214.2°C
• PSA: 74.60000
• Density: 1.8281 (rough estimate)
• LogP: 1.84550
• Solubility.: soluble in Methanol
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 243.93712
• Heavy Atom Count: 13
• Complexity: 228

Purity/Quality:

99% ^*data from raw suppliers

4-Bromoisophthalic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26-37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)C(=O)O)Br
• Uses: 4-Bromoisophthalic Acid is an inhibitor of glutamate decarboxylase.

Technology Process of 4-Bromoisophthalic acid

There total 15 articles about 4-Bromoisophthalic acid 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: 88.0%

4-bromo-1,3-phenylenediaceticacid → 4-bromo-isophthalic acid (6939-93-1)

Guidance literature:

With iodine; dimethyl sulfoxide; at 120 ℃; for 25h; Sealed tube; Green chemistry;

DOI:10.1021/acs.joc.7b00242

Reference yield: 65.0%

1-bromo-2,4-dimethylbenzene (583-70-0) → 4-bromo-isophthalic acid (6939-93-1)

Guidance literature:

With potassium permanganate; water; In tert-butyl alcohol; for 10h; Reflux;

DOI:10.1039/c5tc01293g

Reference yield: 43.0%

→ 4-bromo-isophthalic acid (6939-93-1)

Guidance literature:

upstream raw materials:

phosgene

4-Bromobenzoic acid

1-bromo-2,4-dimethylbenzene

1-(4-bromo-3-methylphenyl)ethan-1-one

Downstream raw materials:

C₃₄H₃₀O₂P₂

1-[2,4-bis-(diphenyl-phosphinoylmethyl)-phenyl]-ethane-1,2-diol

dimethyl 4-cyano-1,3-benzenedicarboxylate

1,8-bis(2,4-bis(bromomethyl)phenyl)octane

Refernces

• 1、 Kalmode, Hanuman P.,Vadagaonkar, Kamlesh S.,Shinde, Suresh L.,Chaskar, Atul C.. "Metal-Free Dehomologative Oxidation of Arylacetic Acids for the Synthesis of Aryl Carboxylic Acids". . p. 3781 - 3786. Retrieved 2017/04/11.
• 2、 Yang, Yixi,Mannion, Michael R.,Dawe, Louise N.,Kraml, Christina M.,Pascal, Robert A.,Bodwell, Graham J.. "Synthesis, crystal structure, and resolution of [10](1,6)pyrenophane: An inherently chiral [n]cyclophane". experimental part. p. 57 - 67. Retrieved 2012/03/10.