1-Ethynyl-3,5-difluorobenzene

Base Information

• Chemical Name: 1-Ethynyl-3,5-difluorobenzene
• CAS No.: 151361-87-4
• Molecular Formula: C8H4F2
• Molecular Weight: 138.117
• Hs Code.: 2903998090
• European Community (EC) Number: 626-084-4
• DSSTox Substance ID: DTXSID40400843
• Nikkaji Number: J1.439.967D
• Wikidata: Q72477755
• Mol file: 151361-87-4.mol

Synonyms:1-Ethynyl-3,5-difluorobenzene;151361-87-4;BENZENE, 1-ETHYNYL-3,5-DIFLUORO-;1-ETHYNYL-3 5-DIFLUOROBENZENE 97;1-ethynyl-3,5-difluoro-benzene;3,5-Difluorophenylethyne;3,5-Difluorophenylacetylene;SCHEMBL314317;DTXSID40400843;OTDGZDMGSFBZLI-UHFFFAOYSA-N;MFCD04039982;AKOS010651617;1-Ethynyl-3,5-difluorobenzene, 97%;AB17470;CS-W019127;DS-13345;1-ETHYNYL-3 5-DIFLUOROBENZENE 97;E1352;FT-0646925;A18231;EN300-103705;J-008804

Chemical Property of 1-Ethynyl-3,5-difluorobenzene

Chemical Property:

• Refractive Index: 1.492
• Boiling Point: 147.1 °C at 760 mmHg
• Flash Point: 32 °C
• PSA: 0.00000
• Density: 1.17 g/cm³
• LogP: 1.94610
• Storage Temp.: 2-8°C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 138.02810645
• Heavy Atom Count: 10
• Complexity: 146

Purity/Quality:

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

1-Ethynyl-3,5-difluorobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 10-36/37/38
• Safety Statements: 16-26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CC1=CC(=CC(=C1)F)F
• Uses: 1-ethynyl-3,5-difluorobenzene is a useful research chemical.

Technology Process of 1-Ethynyl-3,5-difluorobenzene

There total 5 articles about 1-Ethynyl-3,5-difluorobenzene 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: 79.0%

[2-(3,5-difluorophenyl)ethynyl]trimethylsilane (445491-09-8) → 1-ethynyl-3,5-difluorobenzene (151361-87-4)

Guidance literature:

Reference yield: 68.0%

3,5-difluorobromobenzene (461-96-1) + trimethylsilylacetylene (1066-54-2) → 1-ethynyl-3,5-difluorobenzene (151361-87-4)

Guidance literature:

3,5-difluorobromobenzene; trimethylsilylacetylene; With copper(l) iodide; bis(benzonitrile)palladium(II) dichloride; In methanol;

With potassium carbonate; In methanol;

DOI:10.1016/S0040-4039(00)01735-4

Reference yield:

C8H4Br2F2 → 1-ethynyl-3,5-difluorobenzene (151361-87-4)

Guidance literature:

With n-butyllithium; In tetrahydrofuran; hexane; at -50 ℃; Schlenk technique; Inert atmosphere;

DOI:10.3762/bjoc.11.31

upstream raw materials:

[2-(3,5-difluorophenyl)ethynyl]trimethylsilane

3,5-difluorobromobenzene

trimethylsilylacetylene

3,5-difluorobenzaldehyde

Downstream raw materials:

Acetic acid (2R,3S,5R)-2-acetoxymethyl-5-[5-(3,5-difluoro-phenylethynyl)-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl]-tetrahydro-furan-3-yl ester

4-[4-(3,5-difluorophenyl)-[1,2,3]triazol-1-yl]-4'-trifluoromethylbiphenyl-3-carbonitrile

(S,E)-N-(7-(3,5-difluorophenyl)-2,3,8,8a-tetrahydroindolizin-5(1H)-ylidene)-2-methoxyaniline

(S,E)-N-(7-(3,5-difluorophenyl)-8a-methyl-2,3,8,8a-tetrahydroindolizin-5(1H)-ylidene)-2-methoxyaniline

Refernces

• 1、 Musso, David L,Clarke, Morris J,Kelley, James L,Boswell, G Evan,Chen, Grace. "Novel 3-phenylprop-2-ynylamines as inhibitors of mammalian squalene epoxidase.". . p. 498 - 506. Retrieved 2007/10/03.
• 2、 Trost,Pinkerton. "Enhanced geometrical control in a Ru-catalyzed three component coupling". . p. 9627 - 9631. Retrieved 2007/10/03.