2-Bromoisophthalic acid

Base Information

• Chemical Name: 2-Bromoisophthalic acid
• CAS No.: 22433-91-6
• Molecular Formula: C8H5 Br O4
• Molecular Weight: 245.029
• Hs Code.: 2917399090
• NSC Number: 312822
• DSSTox Substance ID: DTXSID30317219
• Nikkaji Number: J153.038K
• Wikidata: Q82071794
• ChEMBL ID: CHEMBL1717445
• Mol file: 22433-91-6.mol

Synonyms:2-Bromoisophthalic acid;22433-91-6;2-bromobenzene-1,3-dicarboxylic acid;bromoisophthalic acid;2-Bromoisophthalicacid;MFCD00099229;Maybridge3_004467;MLS001075228;SCHEMBL1116170;CHEMBL1717445;DTXSID30317219;HMS1443L01;HMS2198H14;CCG-53042;NSC312822;AKOS022181920;NSC 312822;NSC-312822;IDI1_015854;SMR000639366;SY231256;CS-0168202;FT-0709386;E82106;AJ-797/43492844;SR-01000642232-1

Chemical Property of 2-Bromoisophthalic acid

Chemical Property:

• Vapor Pressure: 4.74E-08mmHg at 25°C
• Melting Point: 218 °C
• Boiling Point: 427°Cat760mmHg
• PKA: 2.18±0.10(Predicted)
• Flash Point: 212°C
• PSA: 74.60000
• Density: 1.875g/cm³
• LogP: 1.84550
• 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: 206

Purity/Quality:

98% ^*data from raw suppliers

2-Bromoisophthalicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Bromoisophthalic acid

There total 7 articles about 2-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: 88.3%

2-Bromo-m-xylene (576-22-7) → 2-bromoisophthalic acid (22433-91-6)

Guidance literature:

2-Bromo-m-xylene; With potassium permanganate; In water; tert-butyl alcohol; at 20 - 70 ℃;

With hydrogenchloride; In water; tert-butyl alcohol; pH=2; Cooling with ice;

DOI:10.1016/j.tet.2009.08.026

Reference yield: 35.0%

→ 2-bromoisophthalic acid (22433-91-6)

Guidance literature:

With potassium permanganate; potassium hydroxide; In water; at 80 ℃; for 12h;

Reference yield:

2-aminoisophthalic acid (39622-79-2) → 2-bromoisophthalic acid (22433-91-6)

Guidance literature:

Multistep reaction; (i) (diazotization), (ii) aq. CuBr;

DOI:10.1002/hlca.19720550737

upstream raw materials:

1,3-dimethyl 2-bromobenzene-1,3-dicarboxylate

2-Bromo-m-xylene

2-aminoisophthalic acid

Downstream raw materials:

1,3-dimethyl 2-bromobenzene-1,3-dicarboxylate

2,6-bis(1-(R)-ethoxyethyl)bromobenzene

bis<2,6-bis(1-(R)-ethoxyethyl)phenyl> diselenide

2-bromo-1,3-diacetylbenzene