3-Iodo-4-methoxybenzoate

Base Information

• Chemical Name: 3-Iodo-4-methoxybenzoate
• CAS No.: 82998-57-0
• Molecular Formula: C8H7IO2
• Molecular Weight: 262.047
• Hs Code.: 29163990
• DSSTox Substance ID: DTXSID301003050
• Wikidata: Q72483884
• Mol file: 82998-57-0.mol

Synonyms:3-iodo-4-methoxybenzoate;DTXSID301003050

Chemical Property of 3-Iodo-4-methoxybenzoate

Chemical Property:

• Appearance/Colour: beige to brown crystalline powder
• Vapor Pressure: 1.16E-05mmHg at 25°C
• Melting Point: 210-212 °C(lit.)
• Boiling Point: 355.2 °C at 760 mmHg
• PKA: 4.02±0.10(Predicted)
• Flash Point: 168.6 °C
• PSA: 37.30000
• Density: 1.867 g/cm³
• LogP: 2.29780
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Sensitive.: Light Sensitive
• Solubility.: Soluble in methanol.
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 276.93617
• Heavy Atom Count: 12
• Complexity: 166

Purity/Quality:

99% ^*data from raw suppliers

3-Iodo-4-methylbenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C(=O)[O-])I
• Uses: 3-Iodo-4-methylbenzoic acid has been used in the preparation of unlabeled N-succinimidyl 4-guanidinomethyl-3-iodobenzoate (SGIMB) and boc-protected derivative of SGIMB (Boc-SGMIB).

Technology Process of 3-Iodo-4-methoxybenzoate

There total 10 articles about 3-Iodo-4-methoxybenzoate 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: 96.0%

methyl 3-iodo-4-methylbenzoate (90347-66-3) → 3-iodo-4-toluic acid (82998-57-0)

Guidance literature:

methyl 3-iodo-4-methylbenzoate; With water; sodium hydroxide; In methanol; at 20 ℃; for 14h;

With hydrogenchloride; In water; pH=3;

Reference yield:

3-iodo-4-methylbenzonitrile (42872-79-7) → 3-iodo-4-toluic acid (82998-57-0)

Guidance literature:

With sodium hydroxide;

Reference yield:

→ 3-iodo-4-toluic acid (82998-57-0)

Guidance literature:

With tetrachloromethane; sulfuric acid; iodine; sodium nitrite; anschliessend Erwaermen;

upstream raw materials:

3-amino-p-toluic acid

3-iodo-4-methylbenzonitrile

tetrachloromethane

sulfuric acid

Downstream raw materials:

2-iodo-1,4-benzenedicarboxylic acid

3-iodo-4-methylbenzoic acid antipyrylamide

3-iodo-4-methyl-benzoic acid N-isopropylantipyrylamide

4-methyl-3-phenylthiobenzoic acid

Refernces

• 1、 -. "COMPOUNDS FOR THE TREATMENT OF HEPATITIS C". Page/Page column 197. . Retrieved 2010/04/06.
• 2、 Hands,Marley,Skittrall,Wright. "The synthesis of 3-hydroxymethyldibenzo[b,f]thiepin 5,5-dioxide, a prostaglandin antagonist". . p. 1333 - 1337. Retrieved 2007/10/02.