3-Bromo-5-iodobenzoic acid

Base Information

• Chemical Name: 3-Bromo-5-iodobenzoic acid
• CAS No.: 188815-32-9
• Molecular Formula: C7H4BrIO2
• Molecular Weight: 326.916
• Hs Code.: 29163990
• DSSTox Substance ID: DTXSID90409240
• Nikkaji Number: J1.754.428D
• Wikidata: Q70000027
• Mol file: 188815-32-9.mol

Synonyms:3-Bromo-5-iodobenzoic acid;188815-32-9;Benzoic acid, 3-bromo-5-iodo-;3-Bromo-5-IodobenzoicAcid;MFCD00191851;3-bromo-5-iodo-benzoic Acid;3-bromo-5-iodobenzoic aicd;3-bromo-5-iodo benzoic acid;5-iodo-3-bromo-benzoic acid;SCHEMBL200827;DTXSID90409240;MKJBJYCBKXPQSY-UHFFFAOYSA-N;3-Bromo-5-iodobenzoic acid, 97%;AMY30945;AKOS005256962;AB04625;AC-3914;CS-W011977;PS-7026;SY008050;A4174;B1807;FT-0615179;NS00123479;EN300-110298;J-512024;Z1269214487;InChI=1/C7H4BrIO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11

Chemical Property of 3-Bromo-5-iodobenzoic acid

Chemical Property:

• Appearance/Colour: white crystal powder
• Vapor Pressure: 1.27E-06mmHg at 25°C
• Melting Point: 219-221 °C(lit.)
• Boiling Point: 385.2 °C at 760 mmHg
• PKA: 3.46±0.10(Predicted)
• Flash Point: 186.8 °C
• PSA: 37.30000
• Density: 2.331 g/cm³
• LogP: 2.75190
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Sensitive.: Light Sensitive
• Solubility.: Soluble in methanol. Sparingly Soluble (0.20 g/L) (25°C), Calc.
• 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

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

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C=C(C=C1Br)I)C(=O)O
• Uses: 3-Bromo-5-iodobenzoic acid may be used in the preparation of the following: ? Phenyl(3-bromo-5-iodo)benzoate. ? As starting reagent for the large-scale synthesis of the thromboxane receptor antagonist 3-{3-[2-(4-chlorobenzenesulfonamido)ethyl]-5-(4-fluorobenzyl)phenyl}propionic acid, via regioselective Heck cross-coupling reaction. ? Methyl 3-bromo-5-iodobenzoate. ? 3-Bromo-5-(triisopropylsilylethynyl)benzoic acid, via Sonogashira coupling reaction. ? Trifluoroacetophenone.

Technology Process of 3-Bromo-5-iodobenzoic acid

There total 1 articles about 3-Bromo-5-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:

→ 3-bromo-5-iodo-benzoic acid (188815-32-9)

Guidance literature:

With potassium iodide;

Reference yield: 99.0%

3-bromo-5-iodo-benzoic acid (188815-32-9) + methyl iodide (74-88-4) → methyl 3-bromo-5-iodobenzoate (188813-07-2)

Guidance literature:

With sodium carbonate; In tetrahydrofuran; N,N-dimethyl-formamide; at 20 ℃; for 20h;

Reference yield: 98.4%

3-bromo-5-iodo-benzoic acid (188815-32-9) → 3-bromo-5-iodobenzoyl chloride (810681-06-2)

Guidance literature:

With thionyl chloride; In chloroform; for 18h; Inert atmosphere; Reflux;

Downstream raw materials:

phenyl(3-bromo-5-iodo)benzoate

1-bromo-3-(hydroxymethyl)-5-iodobenzene

2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-bromo-5-iodo-benzoate

3-bromo-5-iodobenzoyl chloride