4-BROMO-2-FORMYLBENZOIC ACID

Base Information

• Chemical Name: 4-BROMO-2-FORMYLBENZOIC ACID
• CAS No.: 871502-87-3
• Molecular Formula: C8H5BrO3
• Molecular Weight: 229.03
• Hs Code.: 2918300090
• European Community (EC) Number: 814-637-4
• DSSTox Substance ID: DTXSID40582234
• Nikkaji Number: J2.245.228B
• Wikidata: Q82473591
• Mol file: 871502-87-3.mol

Synonyms:Benzoic acid,4-bromo-2-formyl;4-bromo-2-formyl-benzoic acid;

Chemical Property of 4-BROMO-2-FORMYLBENZOIC ACID

Chemical Property:

• Boiling Point: 360.6±32.0 °C(Predicted)
• PKA: 4.34±0.10(Predicted)
• PSA: 54.37000
• Density: 1.764±0.06 g/cm3(Predicted)
• LogP: 1.95980
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 227.94221
• Heavy Atom Count: 12
• Complexity: 193

Purity/Quality:

≥99.0% ^*data from raw suppliers

4-Bromo-2-formylbenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-BROMO-2-FORMYLBENZOIC ACID

There total 6 articles about 4-BROMO-2-FORMYLBENZOIC 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%

o-carboxybenzaldehyde (119-67-5) → 4-bromo-2-formylbenzoic acid (871502-87-3)

Guidance literature:

With sulfurous dibromide; for 1h; Heating;

Reference yield: 90.0%

5-Bromoisoindoline-1,3-dione (6941-75-9) → 4-bromo-2-formylbenzoic acid (871502-87-3)

Guidance literature:

With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In 1,2-dichloro-ethane; for 2h; Reflux;

DOI:10.1039/c7cc02212c

Reference yield: 63.5%

5-bromo-3-bromo-3H-isobenzofuran-1-one (102126-70-5) → 4-bromo-2-formylbenzoic acid (871502-87-3)

Guidance literature:

5-bromo-3-bromo-3H-isobenzofuran-1-one; With sodium hydroxide; water; at 80 ℃; for 3h; Heating / reflux;

With methanesulfonic acid; water; at 0 ℃; for 1h;

upstream raw materials:

o-carboxybenzaldehyde

5-bromo-3-bromo-3H-isobenzofuran-1-one

4-bromo-2-(hydroxymethyl)benzoic acid

5-bromophthalide

Downstream raw materials:

2-(2,4-difluorophenylamino)-7-(3-hydroxy-propoxy)-10,11-dihydro-dibenzo[a,d]-cyclohepten-5-one

2-(2,4-difluorophenylamino)-7-[2S-,3-dihydroxypropoxy]-10,11-dihydro-dibenzo[a,d]-cyclohepten-5-one

Skepinone-L

2-((2,4-difluorophenyl)amino)-7-hydroxy-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one

Refernces

• 1、 Ibrahimi, Maroua,Khoumeri, Omar,Abderrahim, Raoudha,Terme, Thierry,Vanelle, Patrice. "Synthesis of 3-Benzylphthalide Derivatives by Using a TDAE Strategy". supporting information. p. 283 - 286. Retrieved 2020/11/23.
• 2、 Lai, Huanhua,Li, Wei,Wang, Lu,Yin, Shulu,Yuan, Lin,Zhang, Xiaobing. "Engineering a highly selective probe for ratiometric imaging of H2S: N and revealing its signaling pathway in fatty liver disease". . p. 7991 - 7999. Retrieved 2020/08/14.