1,1,1-Trifluoro-4-iodobutane

Base Information

• Chemical Name: 1,1,1-Trifluoro-4-iodobutane
• CAS No.: 461-17-6
• Molecular Formula: C4H6F3I
• Molecular Weight: 237.991
• Hs Code.: 29037990
• DSSTox Substance ID: DTXSID80379443
• Nikkaji Number: J1.250.531K
• Wikidata: Q72484700
• Mol file: 461-17-6.mol

Synonyms:1,1,1-Trifluoro-4-iodobutane;461-17-6;1-Iodo-4,4,4-trifluorobutane;4,4,4-trifluoro-1-iodobutane;4-iodo-1,1,1-trifluorobutane;4,4,4-Trifluorobutyl iodide;Butane, 1,1,1-trifluoro-4-iodo-;MFCD00041543;C4H6F3I;1,1,1-trifluoro-4-iodo-butane;4,4,4-trifluorobutyliodide;SCHEMBL980219;1-iodo-4,4,4-trifluoro-butane;DTXSID80379443;AMY19977;AKOS003630693;AS-31128;SY013146;CS-0041662;FT-0607952;T2529;EN300-7253554;A826991;Acetamide, N-(3-bromophenyl)-2,2,2-trichloro-

Chemical Property of 1,1,1-Trifluoro-4-iodobutane

Chemical Property:

• Vapor Pressure: 14.6mmHg at 25°C
• Refractive Index: 1.4326
• Boiling Point: 126 ºC
• Flash Point: >100ºC
• PSA: 0.00000
• Density: 1.18g/cm³
• LogP: 2.76390
• Storage Temp.: 2-8°C(protect from light)
• Sensitive.: Light Sensitive
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 237.94663
• Heavy Atom Count: 8
• Complexity: 58.8

Purity/Quality:

97% ^*data from raw suppliers

1,1,1-Trifluoro-4-Iodobutane ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 23-26-36-37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CC(F)(F)F)CI
• Uses: 1,1,1-Trifluoro-4-Iodobutane can be used to prepare small molecule inhibitors of SLC15A4 possessing anti-inflammatory activity.

Technology Process of 1,1,1-Trifluoro-4-iodobutane

There total 3 articles about 1,1,1-Trifluoro-4-iodobutane 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:

4,4,4-trifluorobutanol (461-18-7) → 1,1,1-trifluoro-4-iodo-butane (461-17-6)

Guidance literature:

With phosphoric acid; potassium iodide; at 120 ℃;

DOI:10.1021/ja01618a062

Reference yield:

1-Bromo-4,4,4-trifluorobutane (406-81-5) → 1,1,1-trifluoro-4-iodo-butane (461-17-6)

Guidance literature:

With sodium iodide; In acetone; Reflux; Inert atmosphere;

DOI:10.1021/jacs.0c07126

Reference yield:

1,3-Diiodopropane (627-31-6) + (trifluoromethyl)trimethylsilane (81290-20-2) → 1,1,1-trifluoro-4-iodo-butane (461-17-6) + 4,4,4-trifluorobutene (1524-26-1) + 1,1,1,5,5,5-hexafluoropentane (66711-82-8)

Guidance literature:

With 15-crown-5; cesium fluoride; In 1,2-dimethoxyethane; at -18 - 20 ℃; for 1h;

DOI:10.1016/j.jfluchem.2007.02.017

upstream raw materials:

4,4,4-trifluorobutanol

1,3-Diiodopropane

(trifluoromethyl)trimethylsilane

1-Bromo-4,4,4-trifluorobutane

Downstream raw materials:

2-fluoro-4-(4,4,4-trifluorobutoxy)benzoic acid

triphenyl(4,4,4-trifluorobutyl)phosphonium iodide

4-hydroxy-butyric acid trifluorobutyl ester

bis(4,4,4-trifluorobutyl)ether