4-Bromophthalic acid

Base Information

• Chemical Name: 4-Bromophthalic acid
• CAS No.: 6968-28-1
• Molecular Formula: C8H5 Br O4
• Molecular Weight: 245.029
• Hs Code.: 2917399090
• European Community (EC) Number: 230-183-4
• NSC Number: 20682
• UNII: DX3373TJ24
• DSSTox Substance ID: DTXSID00219973
• Nikkaji Number: J141.259K
• Wikidata: Q72511455
• Mol file: 6968-28-1.mol

Synonyms:4-Bromophthalic acid;6968-28-1;4-bromophthalicacid;1,2-Benzenedicarboxylic acid, 4-bromo-;4-bromobenzene-1,2-dicarboxylic acid;DX3373TJ24;EINECS 230-183-4;MFCD00043538;NSC-20682;NSC20682;5-bromo-phthalic acid;4-Bromophthalic acid #;SCHEMBL618056;UNII-DX3373TJ24;DTXSID00219973;NSC 20682;STK396648;4-bromo-1,2-benzenedicarboxylic acid;AKOS002305464;CS-W012729;4-BROMOBENZENE-1,2-DIOIC ACID;NCGC00340441-01;AS-15688;AM20041030;B2257;FT-0617917;AB01333358-02

Chemical Property of 4-Bromophthalic acid

Chemical Property:

• Vapor Pressure: 1.54E-07mmHg at 25°C
• Melting Point: 162-164°C
• Refractive Index: 1.4490 (estimate)
• Boiling Point: 412.4oC at 760 mmHg
• PKA: 2.86±0.10(Predicted)
• Flash Point: 203.2oC
• PSA: 74.60000
• Density: 1.8281 (rough estimate)
• LogP: 1.84550
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.6
• 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:

98%,99%, ^*data from raw suppliers

4-Bromophthalic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: R36/37/38:Irritating to eyes, respiratory system and skin.
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Br)C(=O)O)C(=O)O

Technology Process of 4-Bromophthalic acid

There total 38 articles about 4-Bromophthalic 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: 95.0%

phthalic anhydride (85-44-9) → 4-bromophthalic acid (6968-28-1)

Guidance literature:

With bromine; sodium hydroxide; In water; for 72h; Reflux;

DOI:10.1016/j.ejmech.2017.04.046

Reference yield: 67.0%

4-bromo-o-xylene (583-71-1) → 4-bromophthalic acid (6968-28-1)

Guidance literature:

With potassium hydroxide; potassium permanganate; In water; for 7h;

Reference yield: 65.0%

sodium 1,2-benzenedicarboxylate (827-27-0,10197-71-4,15968-01-1) → 4-bromophthalic acid (6968-28-1)

Guidance literature:

With bromine;

DOI:10.1002/hlca.200490081

upstream raw materials:

2,2-bis-(4-bromo-2-methyl-phenyl)-1,1,1-trichloro-ethane

1-methyl-4-nitrosobenzene

bromine

benzene-1,2-dicarboxylic acid

Downstream raw materials:

2-(4-Chlorphenyl)-5-brom-indandion-(1,3)

5-bromo-2-phenyl-indan-1,3-dione

4-bromo-2-(hydroxymethyl)benzyl alcohol

5-bromo-2-(4-decylphenyl)isoindoline-1,3-dione

Refernces

• 1、 -. "CYCLIC PEPTIDE ANALOGS OF MELANOCORTIN AND AMANITIN AND METHODS OF MAKING SUCH". Paragraph 0114-0115; 0122. . Retrieved 2021/01/29.
• 2、 Thum, Simone,Kokornaczyk, Artur K.,Seki, Tomoaki,De Maria, Monica,Ortiz Zacarias, Natalia V.,de Vries, Henk,Weiss, Christina,Koch, Michael,Schepmann, Dirk,Kitamura, Masato,Tschammer, Nuska,Heitman, Laura H.,Junker, Anna,Wünsch, Bernhard. "Synthesis and biological evaluation of chemokine receptor ligands with 2-benzazepine scaffold". supporting information. p. 401 - 413. Retrieved 2017/05/04.