Lot numbers can be found on the outside label of a product:
3-(Trifluoromethyl)benzonitrile
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CAS No. 368-77-4
- Cat. No. CS-0059154
- Purity≥97%
- MDL No.None
*For research and further manufacturing use only, not for direct human use.
Structure of 368-77-4
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General Information
- CAS No. 368-77-4
- Cat. No. CS-0059154
- Purity ≥97%
- MDL No. None
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₄F₃N
- Molecular Weight 171.12
- Synonym(s) α,α,α-Trifluoro-m-tolunitrile
- SMILES N#CC1=CC=CC(C(F)(F)F)=C1
Description
Ammonium acetate is used for routine precipitation of nucleic acids, and is especially useful for reducing the coprecipitation of unwanted dNTPs and contaminating oligosaccharides. It is used as an important reagent for studying molecular biology, biological buffers, reagents and DNA and RNA purification. It is a popular buffer for mobile phases for HPLC with ESLD detection, for ESI mass spectrometry of proteins and other molecules, and has been used to replace cell buffers with non-volitile salts. Ammonium acetate is also used in protein studies and protein preparation. It can be used in the protein purification steps of dialysis to remove contaminants through diffusion and, when combined with distilled water, as a protein precipitating agent. In organic chemistry, ammonium acetate solution is useful as a catalyst in the Knoevenagel condensation and as a source of ammonia in the Borch reaction. Additionally, it is occasionally used commercially as a biodegradable de-icing agent and as an additive in food as an acidity regulator.
Application
3-(Trifluoromethyl)benzonitrile serves as a versatile building block in medicinal chemistry and agrochemical synthesis, enabling efficient access to functionalized aromatic scaffolds. Its trifluoromethyl and nitrile groups confer enhanced metabolic stability and favorable lipophilicity, while the ortho-directing nature of the nitrile facilitates regioselective functionalization. The compound exhibits excellent bench stability and compatibility with standard coupling reactions, simplifying purification and downstream transformations in multi-step syntheses.
Synthesis
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Route1
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368-83-2 - ~72%
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In-stock
368-77-4
References
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Kalkhambkar, Rajesh G.; Bunge, Scott D.; Laali, Kenneth K. Tetrahedron Letters, 2011 , vol. 52, # 40 p. 5184 - 5187
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Route2
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In-stock
2740-83-2 - ~78%
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In-stock
368-77-4
References
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Nicolaou; Mathison, Casey J. N. Angewandte Chemie - International Edition, 2005 , vol. 44, # 37 p. 5992 - 5997
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Route3
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In-stock
401-78-5 -
143-33-9 - ~%
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In-stock
368-77-4
References
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MASSACHUSETTS INSTITUTE OF TECHNOLOGY Patent: WO2004/13094 A2, 2004 ; Location in patent: Page 53 ;
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07
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Signal Word : Warning
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UN#: N/A
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Class : N/A
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Packing Group : N/A
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Hazard Statements : H227-H302+H312-H335-H402
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Precautionary Statements : P210-P261-P264-P270-P271-P273-P280-P302+P352-P304+P340-P330-P362+P364-P370+P378-P403-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 23.79
- LogP 2.57708
- H_Acceptors 1
- H_Donors 0
- Rotatable_Bonds 0
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Key Words
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