402-45-9 Usage
Preparation method
Chlorosilane and bromotrifluoromethane at-59℃form trifluoromethylsilane. Trifluoromethylsilane and benzoquinone in the presence of catalyst form 4-triethylsiloxy-4-trifluoromethyl-2,5-cyclohexadien-1-ketone which is reduced by zinc powder to p-trifluoromethylphenol with a yield of 71%. This method avoids the use of? hydrofluoric acid in the traditional process but? should be carried out under anhydrous conditions.If there were water trifluoromethyl silane would rapidly become silanol under the effect of water and alkali. The catalyst used in the reaction is alkali of which the strength has nothing to do with the catalytic activity. By now the role of catalyst is still unknown but the reaction can not proceed without catalyst.
Chemical Characteristics
Off-white crystal
Uses
Different sources of media describe the Uses of 402-45-9 differently. You can refer to the following data:
1. For intermediate of medicine and pesticide.
2. 4-(Trifluoromethyl)phenol (4-hydroxybenzotrifluoride) was used in the synthesis of diaryl ether.
3. Intermediates of Liquid Crystals
Chemical Properties
White to yellowish-brown crystals
Synthesis Reference(s)
The Journal of Organic Chemistry, 54, p. 2873, 1989 DOI: 10.1021/jo00273a020
General Description
4-(Trifluoromethyl)phenol molecule, bound at the active site of H61T (His-61→Thr) mutant, shows strong density.
Check Digit Verification of cas no
The CAS Registry Mumber 402-45-9 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 4,0 and 2 respectively; the second part has 2 digits, 4 and 5 respectively.
Calculate Digit Verification of CAS Registry Number 402-45:
(5*4)+(4*0)+(3*2)+(2*4)+(1*5)=39
39 % 10 = 9
So 402-45-9 is a valid CAS Registry Number.
InChI:InChI=1/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H
402-45-9Relevant articles and documents
Souter,Dinner
, p. 457,458 (1976)
Predicting the hydrolytic breakdown rates of organophosphorus chemical warfare agent simulants using association constants derived from hydrogen bonded complex formation events
Chu, Dominique F.,Clark, Ewan R.,Ellaby, Rebecca J.,Hiscock, Jennifer,Pépés, Antigoni
, (2021/11/22)
Organophosphorus (OP) chemical warfare agents (CWAs) represent an ongoing global threat, through either purposeful environmental release or the need to dispose of historic stockpiles. This presents a need for the development of novel decontamination technologies. Due to the toxic nature and legal limitations placed on OP CWAs, the use of appropriate OP simulants that mimic the reactivity but not the toxicity of the agents themselves is vital to decontamination studies. Herein, we show that association constants derived from non-specific hydrogen bonded complexation events may be used as parameters within models to predict simulant reactivity. We also discuss the limitations that should be placed on such data.
Radical-anion coupling through reagent design: hydroxylation of aryl halides
Chechik, Victor,Greener, Andrew J.,James, Michael J.,Oca?a, Ivan,Owens-Ward, Will,Smith, George,Ubysz, Patrycja,Whitwood, Adrian C.
, p. 14641 - 14646 (2021/11/17)
The design and development of an oxime-based hydroxylation reagent, which can chemoselectively convert aryl halides (X = F, Cl, Br, I) into phenols under operationally simple, transition-metal-free conditions is described. Key to the success of this approach was the identification of a reducing oxime anion which can interact and couple with open-shell aryl radicals. Experimental and computational studies support the proposed radical-nucleophilic substitution chain mechanism.
