3-Fluorobenzotrifluoride

Base Information

• Chemical Name: 3-Fluorobenzotrifluoride
• CAS No.: 401-80-9
• Molecular Formula: C7H4F4
• Molecular Weight: 164.102
• Hs Code.: 29039990
• European Community (EC) Number: 206-933-1
• NSC Number: 10315
• DSSTox Substance ID: DTXSID20193140
• Nikkaji Number: J95.633C
• Wikidata: Q72479217
• Mol file: 401-80-9.mol

Synonyms:3-Fluorobenzotrifluoride;401-80-9;1-Fluoro-3-(trifluoromethyl)benzene;m-Fluorobenzotrifluoride;Benzene, 1-fluoro-3-(trifluoromethyl)-;alpha,alpha,alpha,3-Tetrafluorotoluene;Trifluoromethyl-3-fluorobenzene;1-(Trifluoromethyl)-3-fluorobenzene;EINECS 206-933-1;1-Fluoro-3-(trifluoro-methyl)benzene;A,A,A,3-TETRAFLUOROTOLUENE;M-fluoro-trifluorotoluene;MFCD00000382;NSC10315;m-Fluor-benzotrifluorid;3-fluorobenzo trifluoride;5-fluoro benzotrifluoride;SCHEMBL168760;3-fluoro-trifluoromethylbenzene;3-trifluoromethyl fluorobenzene;3-Fluorobenzotrifluoride, 99%;AMY008;3-Fluoro(trifluoromethyl)benzene;DTXSID20193140;NSC 10315;NSC-10315;m,.alpha.,.alpha.-Tetrafluorotoluene;m,alpha,alpha,alpha-Tetrafluorotoluene;AKOS005063757;CS-W017914;Toluene,.alpha.,.alpha.-m-tetrafluoro-;AC-11403;PS-11774;F0390;FT-0615722;FT-0659802;.alpha.,.alpha.,.alpha.,3-Tetrafluorotoluene;EN300-97670;m,.alpha.,.alpha.,.alpha.-Tetrafluorotoluene;E76527;A824961;Toluene, .alpha.,.alpha.,.alpha.-m-tetrafluoro-;Toluene, m,.alpha.,.alpha.,.alpha.-tetrafluoro-;W-106383

Chemical Property of 3-Fluorobenzotrifluoride

Chemical Property:

• Appearance/Colour: clear colourless to light yellow liquid
• Vapor Pressure: 37.4mmHg at 25°C
• Melting Point: 100oC
• Refractive Index: n20/D 1.4(lit.)
• Boiling Point: 103.4 °C at 760 mmHg
• Flash Point: 7.2 °C
• PSA: 0.00000
• Density: 1.29 g/cm³
• LogP: 2.84450
• Storage Temp.: 2-8°C
• Solubility.: Chloroform
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 164.02491278
• Heavy Atom Count: 11
• Complexity: 129

Purity/Quality:

≥99% ^*data from raw suppliers

3-Fluorobenzotrifluoride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F, Xi
• Hazard Codes: F,Xi
• Statements: 11-36/37/38
• Safety Statements: 16-26-36-24/25-33-7/9

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)F)C(F)(F)F
• Uses: 3-Fluorobenzotrifluoride is a fluorniated toluene used in photochemical reactions with aliphatic amines as well as in photocycloaddition reactions. 3-Fluorobenzotrifluoride was used:as fluorinated aromatic solvent to investigate electrogenerated chemiluminescence of 9,10-diphenylanthracene, rubrene and anthraceneused to preparae 2-nitro-5-fluorobenzotrifluoride via nitration reaction

Technology Process of 3-Fluorobenzotrifluoride

There total 26 articles about 3-Fluorobenzotrifluoride 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: 95.0%

3-trifluoromethylaniline (98-16-8) → 3-fluoro-trifluoromethylbenzene (401-80-9)

Guidance literature:

With pyridine hydrogenfluoride; sodium nitrite; 1.) O deg C, 20 min, 2.) 90 deg C, 1 h;

DOI:10.1016/0040-4020(95)00867-8

Reference yield: 89.0%

trifluorormethanesulfonic acid (1493-13-6) + 3-(trifluoromethyl)benzenediazonium tetrafluoroborate (454-87-5) → 3-fluoro-trifluoromethylbenzene (401-80-9) + 3-(trifluoromethyl)phenyl trifluoromethanesulfonate (199188-30-2)

Guidance literature:

With pyridine; at 90 ℃; for 1h;

Reference yield: 53.0%

3-trifluoromethylnitrobenzene (98-46-4) → 3-fluoro-trifluoromethylbenzene (401-80-9)

Guidance literature:

With potassium fluoride; tetraphenylphosphonium bromide; Phthaloyl dichloride; In sulfolane; toluene; at 210 ℃; for 8h;

DOI:10.1246/bcsj.63.2010

upstream raw materials:

3-trifluoromethylaniline

trifluorormethanesulfonic acid

3-(trifluoromethyl)benzenediazonium tetrafluoroborate

α,α,α-trifluorotoluene

Downstream raw materials:

C₂₀H₂₁F₃N₂

3-fluoro-1-(trichloromethyl)benzene

3-fluoro-1-(tribromomethyl)benzene

1-methoxy-4-(3-trifluoromethyl-phenoxy)-benzene

Refernces

• 1、 Knunyants et al.. "". . . Retrieved 1971.
• 2、 Pabst, Tyler P.,Obligacion, Jennifer V.,Rochette, étienne,Pappas, Iraklis,Chirik, Paul J.. "Cobalt-Catalyzed Borylation of Fluorinated Arenes: Thermodynamic Control of C(sp2)-H Oxidative Addition Results in ortho-to-Fluorine Selectivity". supporting information. p. 15378 - 15389. Retrieved 2019/11/02.
• 3、 Hafner, Andreas,Meisenbach, Mark,Sedelmeier, Joerg. "Flow Chemistry on Multigram Scale: Continuous Synthesis of Boronic Acids within 1 s". . p. 3630 - 3633. Retrieved 2016/08/16.