1,1,1-Trifluoro-2-butene

Base Information

• Chemical Name: 1,1,1-Trifluoro-2-butene
• CAS No.: 406-39-3
• Molecular Formula: C4H5F3
• Molecular Weight: 110.079
• Hs Code.: 2903590090
• European Community (EC) Number: 671-431-5
• Nikkaji Number: J1.682.524G
• Wikidata: Q76310737
• Mol file: 406-39-3.mol

Synonyms:1,1,1-Trifluoro-2-butene;406-39-3;1,1,1-trifluorobut-2-ene;(E)-1,1,1-trifluorobut-2-ene;2-Butene, 1,1,1-trifluoro-;1,1,1-Trifluorobutene-2;SCHEMBL243314;ICTYZHTZZOUENE-NSCUHMNNSA-N;MFCD00082625;AKOS005255033;AKOS025309998

Chemical Property of 1,1,1-Trifluoro-2-butene

Chemical Property:

• Vapor Pressure: 1750mmHg at 25°C
• Refractive Index: 1.325
• Boiling Point: 1 °C at 760 mmHg
• PSA: 0.00000
• Density: 1.052 g/cm³
• LogP: 2.12480
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 110.03433465
• Heavy Atom Count: 7
• Complexity: 69.5

Purity/Quality:

99%, ^*data from raw suppliers

1,1,1-Trifluoro-2-butene 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,F
• Hazard Codes: Xi,F
• Statements: 11
• Safety Statements: 16-23-33

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC=CC(F)(F)F
• Isomeric SMILES: C/C=C/C(F)(F)F
• Use Description: 1,1,1-Trifluoro-2-butene, a chemical compound, has various applications across different fields. In the realm of the chemical industry, it serves as a valuable starting material for the synthesis of other fluorinated compounds, including pharmaceuticals, agrochemicals, and specialty chemicals. This compound is also utilized in the field of refrigeration and air conditioning as a refrigerant, where its low boiling point and heat-absorbing properties make it suitable for cooling applications. In the realm of materials science, it can be used as a building block for the creation of polymers and plastics with unique properties, including flame resistance and thermal stability. Its versatility in providing both starting materials and end-use applications underscores its significance in chemistry, refrigeration, materials, and chemical engineering.

Technology Process of 1,1,1-Trifluoro-2-butene

There total 7 articles about 1,1,1-Trifluoro-2-butene 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: 88.0%

1,1,1,4,4,4-hexafluoro-2(Z)-butene (692-49-9) + tert-butyl (Z)-4-(prop-1-en-1-yl)piperidine-1-carboxylate → 1,1,1-trifluoro-but-2-ene (406-39-3) + (Z)-tert-butyl 4-(3,3,3-trifluoroprop-1-enyl)piperidine-1-carboxylate

Guidance literature:

With C₄₇H₇₁ClMoN₂O; In benzene; at 22 ℃; for 4h; stereoselective reaction; Glovebox; Inert atmosphere;

DOI:10.1038/nature21043

Reference yield: 85.0%

1,1,1,4,4,4-hexafluoro-2(Z)-butene (692-49-9) + tert-Butyl-((Z)-(R)-2-methyl-pent-3-enyloxy)-diphenyl-silane (103576-57-4) → 1,1,1-trifluoro-but-2-ene (406-39-3) + (R,Z)-tert-butyldiphenyl(5,5,5-trifluoro-2-methylpent-3-enyloxy)silane

Guidance literature:

With C₄₇H₇₁ClMoN₂O; In benzene; at 22 ℃; for 4h; stereoselective reaction; Glovebox; Inert atmosphere;

DOI:10.1038/nature21043

Reference yield: 70.0%

1,1,1,4,4,4-hexafluoro-2(Z)-butene (692-49-9) + (Z)-2-(but-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (69611-01-4) → 1,1,1-trifluoro-but-2-ene (406-39-3) + (Z)-4,4,5,5-tetramethyl-2-(4,4,4-trifluorobut-2-en-1-yl)-1,3,2-dioxaborolane

Guidance literature:

With C₄₇H₇₁ClMoN₂O; In benzene; at 22 ℃; for 2h; stereoselective reaction; Glovebox; Inert atmosphere;

DOI:10.1038/nature21043

upstream raw materials:

trifluoromethyl radical

1,1,1,4,4,4-hexafluoro-2(Z)-butene

(Z)-2-(but-2-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

(Z)-but-2-en-1-yltriethylsilane

Downstream raw materials:

(2RS,3SR)-2,3-dibromo-1,1,1-trifluoro-butane

(2RS,3RS)-2,3-dibromo-1,1,1-trifluoro-butane

Refernces

• 1、 Ferguson Bert E Holmes, John D.. "Substituent effects on the disproportionation-combination rate constant ratios for gas-phase halocarbon radicals, Part 5: Reactions of CF3 + CF3CH2CHCH3 and CF3CH2CHCH3 + CF". . p. 549 - 557. Retrieved 2007/10/03.