3-Chloro-4-iodobenzotrifluoride

Base Information

• Chemical Name: 3-Chloro-4-iodobenzotrifluoride
• CAS No.: 141738-80-9
• Molecular Formula: C7H3ClF3I
• Molecular Weight: 306.454
• Hs Code.: 29039990
• European Community (EC) Number: 624-037-2
• DSSTox Substance ID: DTXSID30371477
• Wikidata: Q72452443
• Mol file: 141738-80-9.mol

Synonyms:3-Chloro-4-iodobenzotrifluoride;141738-80-9;2-chloro-1-iodo-4-(trifluoromethyl)benzene;Benzene, 2-chloro-1-iodo-4-(trifluoromethyl)-;SCHEMBL81273;DTXSID30371477;2-chloro-4-trifluoromethyliodobenzene;MFCD00042562;AKOS009158191;3-Chloro-4-iodobenzotrifluoride, 97%;GS-3485;AC-26146;2-chloro-1-iodo-4-trifluoromethyl-benzene;AM20060391;C2336;CS-0109373;FT-0615411;A21532;EN300-218600;O10712;2-chloranyl-1-iodanyl-4-(trifluoromethyl)benzene;3-Chloro-4-iodo-alpha,alpha,alpha-trifluorotoluene;A807802;J-650121

Chemical Property of 3-Chloro-4-iodobenzotrifluoride

Chemical Property:

• Vapor Pressure: 0.173mmHg at 25°C
• Refractive Index: n20/D 1.534
• Boiling Point: 219.823 °C at 760 mmHg
• Flash Point: 86.746 °C
• PSA: 0.00000
• Density: 1.952 g/cm³
• LogP: 3.96340
• Storage Temp.: Keep in dark place,Inert atmosphere,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

2-Chloro-1-iodo-4-(trifluoromethyl)benzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-36-22
• Safety Statements: 26-36/37/39-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)Cl)I

Technology Process of 3-Chloro-4-iodobenzotrifluoride

There total 1 articles about 3-Chloro-4-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: 71.0%

3-chloro-4-iodoaniline (135050-44-1) + trifluoromethylsilver → 2-chloro-1-iodo-4-(trifluoromethyl)benzene (141738-80-9)

Guidance literature:

3-chloro-4-iodoaniline; With hydrogenchloride; In water; at 0 ℃; for 0.0833333h; Inert atmosphere; Schlenk technique;

With tert.-butylnitrite; at 0 ℃; for 0.25h; Inert atmosphere; Schlenk technique;

trifluoromethylsilver; at -78 - 20 ℃; for 4h; Inert atmosphere; Schlenk technique;

DOI:10.1021/ja4056239

Reference yield: 100.0%

2-chloro-1-iodo-4-(trifluoromethyl)benzene (141738-80-9) + ethyl acrylate (140-88-5,9003-32-1) → (E)-3-(2-chloro-4-trifluoromethyl-phenyl)-acrylic acid ethyl ester (689300-39-8)

Guidance literature:

With triethylamine; palladium diacetate; tris-(o-tolyl)phosphine; In acetonitrile; for 6h; Heating / reflux;

Reference yield: 96.0%

2-chloro-1-iodo-4-(trifluoromethyl)benzene (141738-80-9) + 2-propenamide (79-06-1,12624-24-7,25038-45-3,27754-57-0,33338-03-3,39387-77-4,68247-81-4,9082-06-8,79079-15-5) → (E)-3-(2-chloro-4-(trifluoromethyl)phenyl)acrylamide

Guidance literature:

With palladium diacetate; triethylamine; tris-(o-tolyl)phosphine; In acetonitrile; at 100 ℃; for 18h; Inert atmosphere;

DOI:10.1002/anie.201407400

upstream raw materials:

3-chloro-4-iodoaniline

Downstream raw materials:

4-(2-chloro-4-trifluoromethyl-phenyl)-piperazine-1-carboxylic acid tert-butyl ester

(E)-3-(2-chloro-4-trifluoromethyl-phenyl)-acrylic acid ethyl ester

(2-chloro-4-trifluoromethyl-phenyl)-propynoic acid ethyl ester

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

Refernces

• 1、 Wang, Xi,Xu, Yan,Mo, Fanyang,Ji, Guojing,Qiu, Di,Feng, Jiajie,Ye, Yuxuan,Zhang, Songnan,Zhang, Yan,Wang, Jianbo. "Silver-mediated trifluoromethylation of aryldiazonium salts: Conversion of amino group into trifluoromethyl group". supporting information. p. 10330 - 10333. Retrieved 2013/08/23.