Acetonitrile;trifluoroborane

Base Information

• Chemical Name: Acetonitrile;trifluoroborane
• CAS No.: 420-16-6
• Molecular Formula: C2H3N^.BF3
• Molecular Weight: 108.859
• Hs Code.: 29269090
• European Community (EC) Number: 690-796-1
• DSSTox Substance ID: DTXSID30472978
• Mol file: 420-16-6.mol

Synonyms:420-16-6;acetonitrile;trifluoroborane;BORON TRIFLUORIDE ACETONITRILE;borontrifluoride acetonitrile;SCHEMBL2521666;DTXSID30472978;MEMUCXUKCBNISQ-UHFFFAOYSA-N;AMY14872;Acetonitrile--trifluoroborane (1/1)

Chemical Property of Acetonitrile;trifluoroborane

Chemical Property:

• Appearance/Colour: a colorless and transparent liquid, and primrose yellow in color duri
• Vapor Pressure: 84.1-301.3hPa at 20-50℃
• Boiling Point: 85.5℃ at 101.325kPa
• Flash Point: 10ºC
• PSA: 23.79000
• Density: 0.87-0.88 g/mL at 20 °C
• LogP: 1.40968
• Storage Temp.: 2-8°C
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 109.0310638
• Heavy Atom Count: 7
• Complexity: 37.3

Purity/Quality:

99% ^*data from raw suppliers

BoronTrifluorideAcetonitrileComplex ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,T
• Hazard Codes: F,T,T+
• Statements: 11-20/21/22-34-48/23-35-26-21/22-14
• Safety Statements: 26-36/37/39-45-28-16

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B(F)(F)F.CC#N

Technology Process of Acetonitrile;trifluoroborane

There total 4 articles about Acetonitrile;trifluoroborane 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: 61.0%

triethylsilane (617-86-7) + pentafluorophenylxenonium(II) tetrafluoroborate (215500-01-9) + [D3]acetonitrile (2206-26-0) → triethylsilyl fluoride (358-43-0) + diethylsilyl difluoride (358-06-5) + bis(pentafluorophenyl)xenon (328379-54-0) + Pentafluorobenzene (363-72-4) + diethylfluorosilane (686-70-4) + ethylpentafluorobenzene (2251-81-2) + BF3*C2(2)H3N + acetonitrile boron trifluoride complex (420-16-6)

Guidance literature:

at -40 ℃; for 0.333333h; Inert atmosphere;

Reference yield:

tetrabutylammonium tetrafluoroborate (429-42-5) + acetonitrile (75-05-8,26809-02-9) → hydrogen fluoride (7664-39-3,12381-92-9,32057-09-3,74835-82-8) + acetonitrile boron trifluoride complex (420-16-6)

Guidance literature:

In acetonitrile; Electrochem. Process; Under N2, anodic react. of CH3CN and TBAF at 2.0 V vs. Ag/AgNO3 electrode.; Not isolated, monitored by SNIFTIRS.;

Reference yield:

acetonitrile (75-05-8,26809-02-9) + potassium trans-1,2-difluoro-2-phenylethen-1-yltrifluoroborate → acetonitrile boron trifluoride complex (420-16-6) + trans-1-bromo-1,2-difluoro-2-phenylethene (132093-28-8,132068-26-9) + threo-1,2-dibromo-1,2-difluoro-2-phenylethane

Guidance literature:

With bromine; at 20 ℃; for 13h;

DOI:10.1016/j.jfluchem.2011.09.011

upstream raw materials:

tetrabutylammonium tetrafluoroborate

acetonitrile

chloro-trimethyl-silane

pentafluorophenylxenonium(II) tetrafluoroborate

Downstream raw materials:

2-methyl-4-phenyloxazole

2,2,2-trifluoroethanol

Refernces

• 1、 Bardin, Vadim V.,Adonin, Nicolay Yu.,Frohn, Hermann-Josef. "Reactions of fluoroalk-1-en-1-yltrifluoroborate and perfluoroalk-1-yn-1- yltrifluoroborate salts and selected hydrocarbon analogues with hydrogen fluoride and with halogenating agents in aHF and in basic solvents". experimental part. p. 114 - 128. Retrieved 2012/04/10.