54507-44-7

Basic information

• Product Name: 2-IODO-4-TRIFLUOROMETHYL-BENZOIC ACID
• Synonyms: 2-IODO-4-TRIFLUOROMETHYL-BENZOIC ACID;BUTTPARK 83\07-35;2-Iodo-4-(trifluoromethyl)benzoic acid 97%;4-Carboxy-3-iodobenzotrifluoride, 2-Iodo-alpha,alpha,alpha-trifluoro-p-toluic acid;2-Iodo-4-(trifluoromethyl)benzoicacid97%
• CAS NO: 54507-44-7
• Molecular Formula: C₈H₄F₃IO₂
• Molecular Weight: 316.02
• Mol File: 54507-44-7.mol
• Article Data: 6

Chemical Properties

• Boiling Point: 300.8 °C at 760 mmHg
• Flash Point: 135.7 °C
• Appearance: /
• Density: 2.005 g/cm³
• Vapor Pressure: 0.000486mmHg at 25°C
• Refractive Index: 1.561
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Solubility: Slightly soluble.
• PKA: 2.35±0.10(Predicted)
• Sensitive: Light Sensitive
• CAS DataBase Reference: 2-IODO-4-TRIFLUOROMETHYL-BENZOIC ACID(CAS DataBase Reference)
• NIST Chemistry Reference: 2-IODO-4-TRIFLUOROMETHYL-BENZOIC ACID(54507-44-7)
• EPA Substance Registry System: 2-IODO-4-TRIFLUOROMETHYL-BENZOIC ACID(54507-44-7)

Safety Data

• Hazardous Substances Data: 54507-44-7(Hazardous Substances Data)

Usage

Description

2-IODO-4-TRIFLUOROMETHYL-BENZOIC ACID is an organic compound characterized by its unique molecular structure, featuring an iodine atom at the 2nd position and a trifluoromethyl group at the 4th position on a benzoic acid backbone. 2-IODO-4-TRIFLUOROMETHYL-BENZOIC ACID serves as a key intermediate in the synthesis of various pharmaceuticals and organic compounds due to its versatile reactivity and functional groups.

Uses

Used in Pharmaceutical Synthesis:
2-IODO-4-TRIFLUOROMETHYL-BENZOIC ACID is used as a starting material for the synthesis of complex organic molecules and pharmaceutical compounds. Its unique structure allows for further functionalization and modification, making it a valuable building block in the development of new drugs.
Used in the Synthesis of 10-chloro-8-fluoro-10, 11-dihydro-2-trifluoromethyldibenzothiepin:
In the specific application of preparing 10-chloro-8-fluoro-10, 11-dihydro-2-trifluoromethyldibenzothiepin, 2-IODO-4-TRIFLUOROMETHYL-BENZOIC ACID is used as a key starting material. 2-IODO-4-TRIFLUOROMETHYL-BENZOIC ACID is combined with 4-fluoro-thiophenol to create the desired dibenzothiepin derivative, which may have potential applications in the pharmaceutical industry.

InChI:InChI=1/C8H4F3IO2/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3H,(H,13,14)

Upstream product

• 455-24-3 4-trifluoromethylbenzoic acid 
• 402-13-1 2-amino-4-trifluoromethylbenzoic acid 

Downstream Products

• 1261586-48-4 C₈H₃ClF₃IO 
• 873006-01-0 2-iodo-4-(trifluoromethyl)benzaldehyde 
• 1397717-79-1 2-iodo-N-(p-tolyl)-4-(trifluoromethyl)benzamide 
• 1397717-95-1 C₂₉H₂₀F₃NO 
• 873005-49-3 (2-iodo-4-(trifluoromethyl)phenyl)methanol 
• 1236303-09-5 methyl 2-iodo-4-(trifluoromethyl)benzoate 

Relevant articles and documents

IrIII-Catalyzed Selective ortho-Monoiodination of Benzoic Acids with Unbiased C?H Bonds

An iridium-catalyzed selective ortho-monoiodination of benzoic acids with two equivalent C?H bonds is presented. A wide range of electron-rich and electron-poor substrates undergo the reaction under mild conditions, with >20:1 mono/di selectivity. Importantly, the C?H iodination occurs selectively ortho to the carboxylic acid moiety in substrates bearing competing coordinating directing groups. The reaction is performed at room temperature and no inert atmosphere or exclusion of moisture is required. Mechanistic investigations revealed a substrate-dependent reversible C?H activation/protodemetalation step, a substrate-dependent turnover-limiting step, and the crucial role of the AgI additive in the deactivation of the iodination product towards further reaction.

Copper-Catalyzed C(sp3)-S Bond and C(sp2)-S Bond Cross-Coupling of 2-(2-Iodobenzoyl) Substituted or 2-(2-Iodobenzyl) Substituted 1,2,3,4-Tetrahydroisoquinolines with Potassium Sulfide: Synthesis of Isoquinoline-Fused 1,3-Benzothiazine Scaffolds

The sulfuration reaction of 2-(2-iodobenzoyl) substituted, or 2-(2-iodobenzyl) substituted 1,2,3,4-tetrahydroisoquinolines with potassium sulfide proceeded in the presence of copper catalysts to give tetrahydroisoquinoline-fused 1,3-benzothiazine scaffolds in moderate to appropriate yields. This protocol provided an efficient and simple strategy to construct the corresponding benzothiazine derivatives via formation of C(sp3)-S bond and C(sp2)-S bond, which the C-S bonds formed via different routes in this reaction (traditional cross-coupling reaction via the cleavage of C-I bond and oxidative cross-coupling reaction via C(sp3)-H bond functionalization).

AMINE COMPOUND AND USE THEREOF FOR MEDICAL PURPOSES

The present invention provides a compound represented by the following formula (I): wherein each symbol is as described in the DESCRIPTION, which has a superior peripheral blood lymphocyte decreasing action, and is useful for the treatment or prophylaxis of autoimmune diseases; prophylaxis or suppression of resistance or acute rejection or chronic rejection of transplantation of organ or tissue; treatment or prophylaxis of graft-versus-host (GvH) disease due to bone marrow transplantation; or treatment or prophylaxis of allergic diseases.