5-Chloro-2-iodobenzotrifluoride

Base Information

• Chemical Name: 5-Chloro-2-iodobenzotrifluoride
• CAS No.: 23399-77-1
• Molecular Formula: C7H3ClF3I
• Molecular Weight: 306.454
• Hs Code.: 29039990
• European Community (EC) Number: 670-864-7
• DSSTox Substance ID: DTXSID00369149
• Wikidata: Q82156182
• Mol file: 23399-77-1.mol

Synonyms:5-Chloro-2-iodobenzotrifluoride;23399-77-1;4-chloro-1-iodo-2-(trifluoromethyl)benzene;Benzene, 4-chloro-1-iodo-2-(trifluoromethyl)-;MFCD00042579;4-chloro-2-(trifluoromethyl)-1-iodobenzene;SCHEMBL951322;2-iodo-5-chlorobenzo trifluoride;DTXSID00369149;AMY40550;YAA39977;1,3-diamino-pyrazole-4-carbonitrile;4-chloro-2-trifluoromethyliodobenzene;2-trifluoromethyl-4-chloro iodobenzene;AKOS009159103;4-chloro-1-iodo-2-trifluromethylbenzene;AS-66533;BP-20245;SY026858;CS-0106395;FT-0620257;1-Chloro-4-iodo-3-(trifluoromethyl-)benzene;4-chloro-1-iodo-2-(trifluoromethyl)-benzene;Benzene,4-chloro-1-iodo-2-(trifluoromethyl)-;D94617;EN300-7793343

Chemical Property of 5-Chloro-2-iodobenzotrifluoride

Chemical Property:

• Appearance/Colour: clear slightly brown to brown liquid after melting
• Vapor Pressure: 0.175mmHg at 25°C
• Melting Point: 29-31 °C
• Refractive Index: 1.5495-1.5515
• Boiling Point: 219.6 °C at 760 mmHg
• Flash Point: 86.6 °C
• PSA: 0.00000
• Density: 1.952 g/cm³
• LogP: 3.96340
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 305.89201
• Heavy Atom Count: 12
• Complexity: 159

Purity/Quality:

98%,99%, ^*data from raw suppliers

5-Chloro-2-iodobenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C,Xi
• Hazard Codes: C,Xi
• Statements: 34
• Safety Statements: 45-36/37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Cl)C(F)(F)F)I

Technology Process of 5-Chloro-2-iodobenzotrifluoride

There total 2 articles about 5-Chloro-2-iodobenzotrifluoride 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: 84.0%

4-chloro-2-(trifluoromethyl)aniline (445-03-4) → 4-chloro-2-trifluoromethyliodobenzene (23399-77-1)

Guidance literature:

4-chloro-2-(trifluoromethyl)aniline; With hydrogenchloride; In water; at 0 ℃; for 0.25h; Inert atmosphere;

With sodium nitrite; In water; at 0 ℃; for 0.166667h; Inert atmosphere;

With potassium iodide; In water; at 0 - 20 ℃;

DOI:10.1002/anie.201604776

Reference yield:

→ 4-chloro-2-trifluoromethyliodobenzene (23399-77-1)

Guidance literature:

Reference yield: 63.0%

4-chloro-2-trifluoromethyliodobenzene (23399-77-1) + dicyanozinc (557-21-1) → 4-chloro-2-(trifluoromethyl)benzonitrile (320-41-2)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; In N,N-dimethyl-formamide; at 80 ℃;

upstream raw materials:

4-chloro-2-(trifluoromethyl)aniline

Downstream raw materials:

4-chloro-2-(trifluoromethyl)benzonitrile

4-chloro-2-(trifluoromethyl)benzoic acid

2-(4-chloro-2-trifluoromethyl-phenyl)-ethanol

2-(4-chloro-2-(trifluoromethyl)phenyl)acetic acid

Refernces

• 1、 -. "TRICYCLIC COMPOUNDS AS mPGES-1 INHIBITORS". Page/Page column 61; 66. . Retrieved 2012/09/10.