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3,5-Bis(trifluoromethyl)benzonitrile is a chemical with a specific purpose. Lookchem provides you with multiple data and supplier information of this chemical.

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  • 27126-93-8 Structure
  • Basic information

    1. Product Name: 3,5-Bis(trifluoromethyl)benzonitrile
    2. Synonyms: 3,5-BIS(TRIFLUOROMETHYL)BENZONITRILE;3,5-Di(trifluoromethyl)benzonitrile;MBT-CN;BIS(3,5-TRIFLUOROMETHYL)BENZONITRILE;3,5-di(trifluoromethyl)-benzonitrile radical;3 5-BIS(TRIFLUOROMETHYL)BENZONITRILE 9&;3,5-Bis(trifluoromethyl)benzonitrile 97%;3,5-Bis(trifluoromethyl)benzonitrile97%
    3. CAS NO:27126-93-8
    4. Molecular Formula: C9H3F6N
    5. Molecular Weight: 239.12
    6. EINECS: 248-240-7
    7. Product Categories: FINE Chemical & INTERMEDIATES;Fluorobenzene;Aromatic Nitriles;Nitrile;Miscellaneous
    8. Mol File: 27126-93-8.mol
    9. Article Data: 23
  • Chemical Properties

    1. Melting Point: 16°C
    2. Boiling Point: 155 °C
    3. Flash Point: 163 °F
    4. Appearance: colorless to light yellow liquid
    5. Density: 1.42 g/mL at 25 °C(lit.)
    6. Refractive Index: n20/D 1.4175(lit.)
    7. Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
    8. Solubility: N/A
    9. BRN: 3552650
    10. CAS DataBase Reference: 3,5-Bis(trifluoromethyl)benzonitrile(CAS DataBase Reference)
    11. NIST Chemistry Reference: 3,5-Bis(trifluoromethyl)benzonitrile(27126-93-8)
    12. EPA Substance Registry System: 3,5-Bis(trifluoromethyl)benzonitrile(27126-93-8)
  • Safety Data

    1. Hazard Codes: Xn,T,Xi
    2. Statements: 20/21/22-36/37/38
    3. Safety Statements: 23-26-28-37/39-36/37/39-36/37-36
    4. RIDADR: 3276
    5. WGK Germany: 3
    6. RTECS:
    7. HazardClass: 6.1
    8. PackingGroup: III
    9. Hazardous Substances Data: 27126-93-8(Hazardous Substances Data)

27126-93-8 Usage

Chemical Properties

colorless to light yellow liquid

Check Digit Verification of cas no

The CAS Registry Mumber 27126-93-8 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 2,7,1,2 and 6 respectively; the second part has 2 digits, 9 and 3 respectively.
Calculate Digit Verification of CAS Registry Number 27126-93:
(7*2)+(6*7)+(5*1)+(4*2)+(3*6)+(2*9)+(1*3)=108
108 % 10 = 8
So 27126-93-8 is a valid CAS Registry Number.
InChI:InChI=1/C10H5F6IO4/c11-9(12,13)7(18)20-17(6-4-2-1-3-5-6)21-8(19)10(14,15)16/h1-5H

27126-93-8 Well-known Company Product Price

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  • Alfa Aesar

  • (A15460)  3,5-Bis(trifluoromethyl)benzonitrile, 97%   

  • 27126-93-8

  • 1g

  • 317.0CNY

  • Detail
  • Alfa Aesar

  • (A15460)  3,5-Bis(trifluoromethyl)benzonitrile, 97%   

  • 27126-93-8

  • 5g

  • 995.0CNY

  • Detail
  • Alfa Aesar

  • (A15460)  3,5-Bis(trifluoromethyl)benzonitrile, 97%   

  • 27126-93-8

  • 25g

  • 3967.0CNY

  • Detail

27126-93-8SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 11, 2017

Revision Date: Aug 11, 2017

1.Identification

1.1 GHS Product identifier

Product name 3,5-Bis(trifluoromethyl)benzonitrile

1.2 Other means of identification

Product number -
Other names fxffr ccn exfff

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:27126-93-8 SDS

27126-93-8Relevant articles and documents

Method for catalyzing oxidation of amines to generate nitrile by using nonmetal mesoporous nitrogen-doped carbon material

-

Paragraph 0019; 0035, (2021/05/08)

The invention discloses a method for preparing nitrile by catalyzing amine oxidation with a non-metal mesoporous nitrogen-doped carbon material catalyst, which is applied to the field of synthesis, the material is prepared by using a nitrogen-containing organic ligand as a precursor and silica sol as a template agent, calcining in the atmosphere of inert gases such as N2 or Ar and then removing the template agent; oxygen or air is used as an oxygen source, the reaction is performed at 80-130 DEG C under the action of ammonia water in the presence of a solvent, the effect is good, and the product still keeps higher activity after being recycled for more than 8 times, and has a wide industrial application prospect. The invention provides a heterogeneous non-metal catalytic system for catalyzing amine oxidation to prepare nitrile for the first time, and compared with a reported metal catalyst, the heterogeneous non-metal catalytic system does not bring metal pollution to a product to influence the effect of cyano drugs.

Hydrosilylative reduction of primary amides to primary amines catalyzed by a terminal [Ni-OH] complex

Bera, Jitendra K.,Pandey, Pragati

, p. 9204 - 9207 (2021/09/20)

A terminal [Ni-OH] complex1, supported by triflamide-functionalized NHC ligands, catalyzes the hydrosilylative reduction of a range of primary amides into primary amines in good to excellent yields under base-free conditions with key functional group tolerance. Catalyst1is also effective for the reduction of a variety of tertiary and secondary amides. In contrast to literature reports, the reactivity of1towards amide reduction follows an inverse trend,i.e., 1° amide > 3° amide > 2° amide. The reaction does not follow a usual dehydration pathway.

Catalytic Cyanation Using CO2 and NH3

Wang, Hua,Dong, Yanan,Zheng, Chaonan,Sandoval, Christian A.,Wang, Xue,Makha, Mohamed,Li, Yuehui

supporting information, p. 2883 - 2893 (2019/01/05)

Li and co-workers describe the catalytic cyanation of organic halides with CO2 and NH3. In the presence of Cu2O/DABCO as the catalyst, a variety of aromatic bromides and iodides were transformed to the desired nitrile products with broad functional-group tolerance. Both 13C- and/or 15N-labeled nitriles were obtained conveniently with appropriately isotope-labeled CO2 and NH3. Construction of functionalized chemical compounds from small molecules in a highly selective and efficient manner is crucial for sustainable development. The chemical-based manufacturing sector of the future should aim to produce chemicals from very simple and abundant resources, just as nature uses CO2 and N2 to generate sugars, amino acids, and so forth. In practice, however, the utilization of CO2 for the generation of industrial products, such as drugs and related intermediates, still remains a major challenge. Here, we describe the facile cyanide-free production of high-value nitriles with CO2 and NH3 as the sole sources of carbon and nitrogen, respectively. This practical and catalytic methodology provides a unique strategy for the utilization of small molecules for sustainable and cost-effective applications. Selective cyanation of aryl halides was achieved with CO2 and NH3 as the only sources of carbon and nitrogen, respectively. In the presence of Cu catalysts under low pressure (3 atm), a variety of aromatic iodides and bromides were transformed to the desired nitrile products without the use of toxic metal cyanides. Notably, olefins, esters, amides, alcohols, and amino groups were tolerated. Mechanistic studies suggest that Cu(III)-aryl insertion by isocyanate intermediates is involved. [13C,15N]-labeled nitriles were conveniently accessible from the respective isotope-labeled CO2 and NH3 via this methodology.

Stable and reusable nanoscale Fe2O3-catalyzed aerobic oxidation process for the selective synthesis of nitriles and primary amides

Murugesan, Kathiravan,Senthamarai, Thirusangumurugan,Sohail, Manzar,Sharif, Muhammad,Kalevaru, Narayana V.,Jagadeesh, Rajenahally V.

supporting information, p. 266 - 273 (2018/01/12)

The sustainable introduction of nitrogen moieties in the form of nitrile or amide groups in functionalized molecules is of fundamental interest because nitrogen-containing motifs are found in a large number of life science molecules, natural products and materials. Hence, the synthesis and functionalization of nitriles and amides from easily available starting materials using cost-effective catalysts and green reagents is highly desired. In this regard, herein we report the nanoscale iron oxide-catalyzed environmentally benign synthesis of nitriles and primary amides from aldehydes and aqueous ammonia in the presence of 1 bar O2 or air. Under mild reaction conditions, this iron-catalyzed aerobic oxidation process proceeds to synthesise functionalized and structurally diverse aromatic, aliphatic and heterocyclic nitriles. Additionally, applying this iron-based protocol, primary amides have also been prepared in a water medium.

Metal-Free Oxidation of Primary Amines to Nitriles through Coupled Catalytic Cycles

Lambert, Kyle M.,Bobbitt, James M.,Eldirany, Sherif A.,Kissane, Liam E.,Sheridan, Rose K.,Stempel, Zachary D.,Sternberg, Francis H.,Bailey, William F.

supporting information, p. 5156 - 5159 (2016/04/09)

Synergism among several intertwined catalytic cycles allows for selective, room temperature oxidation of primary amines to the corresponding nitriles in 85-98 % isolated yield. This metal-free, scalable, operationally simple method employs a catalytic quantity of 4-acetamido-TEMPO (ACT; TEMPO=2,2,6,6-tetramethylpiperidine N-oxide) radical and the inexpensive, environmentally benign triple salt oxone as the terminal oxidant under mild conditions. Simple filtration of the reaction mixture through silica gel affords pure nitrile products.

Synthesis of nitriles from amines using nanoscale Co3O4-based catalysts via sustainable aerobic oxidation

Natte, Kishore,Jagadeesh, Rajenahally V.,Sharif, Muhammad,Neumann, Helfried,Beller, Matthias

supporting information, p. 3356 - 3359 (2016/04/09)

The selective oxidation of amines for the benign synthesis of nitriles under mild conditions is described. Key to success for this transformation is the application of reusable cobalt oxide-based nanocatalysts. The resulting nitriles constitute key precursors and central intermediates in organic synthesis.

"Nanorust"-catalyzed benign oxidation of amines for selective synthesis of nitriles

Jagadeesh, Rajenahally V.,Junge, Henrik,Beller, Matthias

, p. 92 - 96 (2015/02/19)

Organic nitriles constitute key precursors and central intermediates in organic synthesis. In addition, nitriles represent a versatile motif found in numerous medicinally and biologically important compounds. Generally, these nitriles are synthesized by traditional cyanation procedures using toxic cyanides. Herein, we report the selective and environmentally benign oxidative conversion of primary amines for the synthesis of structurally diverse aromatic, aliphatic and heterocyclic nitriles using a reusable "nanorust" (nanoscale Fe2O3)-based catalysts applying molecular oxygen.

Synthesis of Nitriles from Aldoximes and Primary Amides Using XtalFluor-E

Keita, Massaba,Vandamme, Mathilde,Paquin, Jean-Fran?ois

, p. 3758 - 3766 (2015/11/28)

The dehydration reaction of aldoximes and amides for the synthesis of nitriles using [Et2NSF2]BF4 (XtalFluor-E) is described. Overall, the reaction proceeds rapidly (normally 1 h) at room temperature in an environmentally benign solvent (EtOAc) with only a slight excess of the dehydrating agent (1.1 equiv). A broad scope of nitriles can be prepared, including chiral nonracemic ones. In addition, in a number of cases, further purification of the nitrile after the workup was not required.

Cobalt-Catalyzed Electrophilic Cyanation of Arylzinc Halides with N-Cyano-N-phenyl-p-methylbenzenesulfonamide (NCTS)

Cai, Yingxiao,Qian, Xin,Rrat, Alice,Auffrant, Audrey,Gosmini, Corinne

supporting information, p. 3419 - 3423 (2016/01/25)

The cobalt-catalyzed cross-coupling of organozinc bromides with N-cyano-N-phenyl-p-methylbenzenesulfonamide (NCTS) is described. The same cobalt catalyst, cobalt(II) bromide, was used for both the synthesis of the organozinc species and the cross-coupling reaction. However in this case, a catalytic amount of zinc dust is necessary in the second step to release the low-valent cobalt. Under these mild conditions, moderate to excellent yields of different benzonitriles were obtained.

Facile oxidation of primary amines to nitriles using an oxoammonium salt

Lambert, Kyle M.,Bobbitt, James M.,Eldirany, Sherif A.,Wiberg, Kenneth B.,Bailey, William F.

supporting information, p. 6484 - 6487 (2015/01/09)

The oxidation of primary amines using a stoichiometric quantity of 4-acetamido-2,2,6,6-tetramethylpiperidine-1-oxoammonium tetrafluoroborate (1) in CH2Cl2-pyridine solvent at room temperature or at gentle reflux affords nitriles in good yield under mild conditions. The mechanism of the oxidation, which has been investigated computationally, involves a hydride transfer from the amine to the oxygen atom of 1 as the rate-limiting step.

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