5-Bromo-2-iodobenzoic acid

Base Information

• Chemical Name: 5-Bromo-2-iodobenzoic acid
• CAS No.: 21740-00-1
• Molecular Formula: C7H4BrIO2
• Molecular Weight: 326.916
• Hs Code.: 29163990
• European Community (EC) Number: 675-666-4
• NSC Number: 190696
• DSSTox Substance ID: DTXSID50307314
• Nikkaji Number: J907.823A
• Wikidata: Q72457481
• Mol file: 21740-00-1.mol

Synonyms:5-Bromo-2-iodobenzoicacid;NSC 190696;2-iodo-5-bromobenzoic acid;Benzoic acid, 5-bromo-2-iodo-;

Chemical Property of 5-Bromo-2-iodobenzoic acid

Chemical Property:

• Vapor Pressure: 8.17E-06mmHg at 25°C
• Melting Point: 161-163 °C
• Boiling Point: 360.1 °C at 760 mmHg
• PKA: 2.47±0.10(Predicted)
• Flash Point: 171.6 °C
• PSA: 37.30000
• Density: 2.331 g/cm³
• LogP: 2.75190
• Storage Temp.: Room temperature.
• Sensitive.: Light Sensitive
• Solubility.: soluble in Methanol
• Water Solubility.: Slightly soluble in water.
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 325.84394
• Heavy Atom Count: 11
• Complexity: 163

Purity/Quality:

99% ^*data from raw suppliers

5-Bromo-2-iodobenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Br)C(=O)O)I
• Uses: It is an important raw material and intermediate used in organic synthesis agrochemical, pharmaceutical and dyestuff field.

Technology Process of 5-Bromo-2-iodobenzoic acid

There total 7 articles about 5-Bromo-2-iodobenzoic 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: 94.0%

5-Bromo-2-aminobenzoic acid (5794-88-7) → 5-bromo-2-iodo-benzoic acid (21740-00-1)

Guidance literature:

5-Bromo-2-aminobenzoic acid; With hydrogenchloride; In water; at 0 ℃; for 0.25h;

With sodium nitrite; In water; at 0 ℃; for 1.58333h;

With potassium iodide; In water; at 0 - 25 ℃; for 21.1667h;

DOI:10.1021/acs.orglett.0c02593

Reference yield: 88.0%

5-bromo-2-iodobenzonitrile (121554-10-7) → 5-bromo-2-iodo-benzoic acid (21740-00-1)

Guidance literature:

With diisobutylaluminium hydride; In tetrahydrofuran; at -78 - 20 ℃;

DOI:10.1016/j.bmcl.2010.12.016

Reference yield: 86.5%

2-Iodobenzoic acid (88-67-5) → 5-bromo-2-iodo-benzoic acid (21740-00-1)

Guidance literature:

With N-Bromosuccinimide; sulfuric acid; at 60 ℃; for 2h;

DOI:10.1002/ejoc.201701595

upstream raw materials:

2-Iodobenzoic acid

5-Bromo-2-aminobenzoic acid

bromine

5-bromo-2-iodobenzonitrile

Downstream raw materials:

5-bromo-2-iodosobenzoic acid

6-bromo-2-methyl-4(3H)-quinazolinone

6-bromo-2-phenyl-3H,4H-quinazolin-4-one

(5-bromo-2-iodo-benzyl)-ethyl-carbamic acid tert-butyl ester