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Cas Database

98-15-7

98-15-7

Identification

  • Product Name:3-Chlorobenzotrifluoride

  • CAS Number: 98-15-7

  • EINECS:202-642-9

  • Molecular Weight:180.557

  • Molecular Formula: C7H4ClF3

  • HS Code:29039990

  • Mol File:98-15-7.mol

Synonyms:Toluene, m-chloro-alpha,alpha,alpha-trifluoro- (8CI);m-Trifluoromethylphenyl chloride;3-Chloro-.alpha.,.alpha., .alpha.-trifluorotoluene;Benzene, 1-chloro-3-(trifluoromethyl)-;1-Chloro-3-(trifluoromethyl)benzene;Toluene, m-chloro-.alpha., .alpha.,.alpha.-trifluoro-;m-Chloro-alpha,alpha,alpha-trifluorotoluene;Meta(trifluoromethyl)chlorobenzene;Benzene, 1-chloro-3- (trifluoromethyl)-;1/C7H4ClF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4;3-Chloro-alpha,alpha,alpha-trifluorotoluene;m-Chloro-.alpha.,.alpha.,.alpha.-trifluorotoluene;3-chloro-α,α,α-trifluorotoluene;3-Chlorotrifluoromethylbenzene;

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Safety information and MSDS view more

  • Pictogram(s):IrritantXi,FlammableF

  • Hazard Codes:Xi,F

  • Signal Word:No signal word.

  • Hazard Statement:none

  • First-aid measures: General adviceConsult a physician. Show this safety data sheet to the doctor in attendance.If inhaled If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician. In case of skin contact Wash off with soap and plenty of water. Consult a physician. In case of eye contact Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician. If swallowed Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician. Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]: May cause toxic effects if inhaled or absorbed through skin. Inhalation or contact with material may irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution. (ERG, 2016)

  • Fire-fighting measures: Suitable extinguishing media Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]: CAUTION: All these products have a very low flash point: Use of water spray when fighting fire may be inefficient. SMALL FIRE: Dry chemical, CO2, water spray or regular foam. LARGE FIRE: Water spray, fog or regular foam. Do not use straight streams. Move containers from fire area if you can do it without risk. FIRE INVOLVING TANKS OR CAR/TRAILER LOADS: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. For massive fire, use unmanned hose holders or monitor nozzles; if this is impossible, withdraw from area and let fire burn. (ERG, 2016) Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water. (ERG, 2016) Wear self-contained breathing apparatus for firefighting if necessary.

  • Accidental release measures: Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8. Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided. Pick up and arrange disposal. Sweep up and shovel. Keep in suitable, closed containers for disposal.

  • Handling and storage: Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2. Store in cool place. Keep container tightly closed in a dry and well-ventilated place.

  • Exposure controls/personal protection:Occupational Exposure limit valuesBiological limit values Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday. Eye/face protection Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU). Skin protection Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it. Respiratory protection Wear dust mask when handling large quantities. Thermal hazards

Supplier and reference price

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  • Manufacture/Brand:TRC
  • Product Description:3-Chlorobenzotrifluoride
  • Packaging:5g
  • Price:$ 45
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  • Product Description:3-Chlorobenzotrifluoride >90.0%(GC)
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  • Price:$ 273
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  • Manufacture/Brand:TCI Chemical
  • Product Description:3-Chlorobenzotrifluoride >90.0%(GC)
  • Packaging:25g
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  • Manufacture/Brand:SynQuest Laboratories
  • Product Description:3-Chlorobenzotrifluoride 98%
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  • Manufacture/Brand:SynQuest Laboratories
  • Product Description:3-Chlorobenzotrifluoride 98%
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  • Manufacture/Brand:Oakwood
  • Product Description:3-Chlorobenzotrifluoride 97%
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Relevant articles and documentsAll total 20 Articles be found

Cathodic C-H Trifluoromethylation of Arenes and Heteroarenes Enabled by an in Situ-Generated Triflyltriethylammonium Complex

Cantillo, David,Jud, Wolfgang,Kappe, C. Oliver,Maljuric, Snjezana

supporting information, (2019/10/08)

While several trifluoromethylation reactions involving the electrochemical generation of CF3 radicals via anodic oxidation have been reported, the alternative cathodic, reductive radical generation has remained elusive. Herein, the first cathodic trifluoromethylation of arenes and heteroarenes is reported. The method is based on the electrochemical reduction of an unstable triflyltriethylammonium complex generated in situ from inexpensive triflyl chloride and triethylamine, which produces CF3 radicals that are trapped by the arenes on the cathode surface.

PROCESS FOR THE PREPARATION OF ORGANIC HALIDES

-

Paragraph 00146, (2017/08/01)

The present invention provides a halo-de-carboxylation process for the preparation of organic chlorides, organic bromides and mixtures thereof, from their corresponding carboxylic acids, using a chlorinating agent selected from trichloroisocyanuric acid (TCCA), dichloroisocyanuric acid (DCCA), or combination thereof, and a brominating agent.

Decarboxylative Trifluoromethylating Reagent [Cu(O2CCF3)(phen)] and Difluorocarbene Precursor [Cu(phen)2][O2CCF2Cl]

Lin, Xiaoxi,Hou, Chuanqi,Li, Haohong,Weng, Zhiqiang

supporting information, p. 2075 - 2084 (2016/02/12)

This article describes the new economic decarboxylative trifluoromethylating reagent [Cu(phen)(O2CCF3)] (1; phen=1,10-phenanthroline) and the efficient difluorocarbene precursor [Cu(phen)2][O2CCF2Cl] (2). Treatment of copper tert-butoxide with phen and subsequent addition of trifluoroacetic acid or chlorodifluoroacetic acid afforded air-stable complexes 1 and 2, respectively, which were characterized by X-ray crystallography. The copper(I) ion in 1 is coordinated by a bidentate phen ligand, a monodentate trifluoroacetate group, and a molecule of CH3CN in a distorted tetrahedral coordination geometry. The molecular structure of 2 adopts an ionic form that consists of a [Cu(phen)2]+ cation and a chlorodifluoroacetate anion. Complex 1 reacted with a variety of aryl and heteroaryl halides to form trifluoromethyl (hetero)arenes in good yields. The corresponding Hammett plot exhibited a linear relationship and a reaction parameter (ρ)=+0.56±0.02, which indicated that the trifluoromethylation reaction proceeded via a nucleophilic reactive species. Complex 2 reacts with phenols to produce aryl difluoromethyl ethers in modest-to-excellent yields. Mechanistic investigations revealed that the difluoromethylation reaction proceeds by initial copper-mediated formation of difluorocarbene and subsequent concerted addition of difluorocarbene to the phenol to form a three-center transition state.

Copper-mediated trifluoromethylation of diaryliodonium salts with difluoromethyltriflate

Yang, Jing-Yun,Xu, Xiu-Hua,Qing, Feng-Ling

, p. 45 - 51 (2016/05/09)

The reaction of diaryliodonium salts with difluoromethyltriflate in the presence of TBAT and CuTC gave the corresponding trifluoromethylated arenes in moderate yields. Compared to other difluorocarbene-derived trifluoromethylation reactions, the current one proceeded at mild reaction conditions (room temperature) within short reaction time (5 min).

Copper-mediated trifluoromethylation of diaryliodonium salts with TMSCF3 at room temperature

Yang, Jing-Yun,Xu, Xiu-Hua,Qing, Feng-Ling

, p. 175 - 180 (2015/10/20)

A convenient method for the preparation of trifluoromethylated arenes from the reaction of diaryliodonium salts with TMSCF3 in the presence of CuBF4·(MeCN)4 and KF at room temperature within 25 min was developed. This reaction provides a valuable complement to the previously established trifluoromethylation methods.

Process route upstream and downstream products

Process route

α,α,α-trifluorotoluene
98-08-8

α,α,α-trifluorotoluene

1,2-dichloro-4-(trifluoromethyl)benzene
328-84-7

1,2-dichloro-4-(trifluoromethyl)benzene

1,4-dichloro-2-trifluoromethylbenzene
320-50-3

1,4-dichloro-2-trifluoromethylbenzene

1,3-dichloro-5-(trifluoromethyl)benzene
54773-20-5

1,3-dichloro-5-(trifluoromethyl)benzene

1,2-dichloro-3-(trifluoromethyl)benzene
54773-19-2

1,2-dichloro-3-(trifluoromethyl)benzene

3-chlorotrifluoromethylbenzene
98-15-7

3-chlorotrifluoromethylbenzene

Conditions
Conditions Yield
With chlorine; iron(III) chloride; at 80 ℃; Product distribution;
37.1%
2.2%
15.6%
35.6%
8.9%
trifluoromethane sulfonyl chloride
421-83-0

trifluoromethane sulfonyl chloride

chlorobenzene
108-90-7

chlorobenzene

4-chlorobenzotrifluoride
98-56-6

4-chlorobenzotrifluoride

3-chlorotrifluoromethylbenzene
98-15-7

3-chlorotrifluoromethylbenzene

1-chloro-2-(trifluoromethyl)benzene
88-16-4

1-chloro-2-(trifluoromethyl)benzene

Conditions
Conditions Yield
With N,N,N,N-tetraethylammonium tetrafluoroborate; triethylamine; In acetonitrile; Overall yield = 35 percentSpectr.; Electrochemical reaction;
bis(trifluoroacetyl)peroxide
383-73-3

bis(trifluoroacetyl)peroxide

chlorobenzene
108-90-7

chlorobenzene

4-chlorobenzotrifluoride
98-56-6

4-chlorobenzotrifluoride

3-chlorotrifluoromethylbenzene
98-15-7

3-chlorotrifluoromethylbenzene

1-chloro-2-(trifluoromethyl)benzene
88-16-4

1-chloro-2-(trifluoromethyl)benzene

Conditions
Conditions Yield
In 1,1,2-Trichloro-1,2,2-trifluoroethane; at 70 ℃; Yield given. Yields of byproduct given;
perfluoro-2,4-dimethyl-3-ethylpent-3-yl radical
93683-27-3

perfluoro-2,4-dimethyl-3-ethylpent-3-yl radical

chlorobenzene
108-90-7

chlorobenzene

4-chlorobenzotrifluoride
98-56-6

4-chlorobenzotrifluoride

3-chlorotrifluoromethylbenzene
98-15-7

3-chlorotrifluoromethylbenzene

1-chloro-2-(trifluoromethyl)benzene
88-16-4

1-chloro-2-(trifluoromethyl)benzene

Conditions
Conditions Yield
In 1,2-dichloro-ethane; at 90 ℃; for 24h; Overall yield = 52 %Spectr.; regioselective reaction; Inert atmosphere;
α,α,α-trifluorotoluene
98-08-8

α,α,α-trifluorotoluene

4-chlorobenzotrifluoride
98-56-6

4-chlorobenzotrifluoride

3-chlorotrifluoromethylbenzene
98-15-7

3-chlorotrifluoromethylbenzene

1-chloro-2-(trifluoromethyl)benzene
88-16-4

1-chloro-2-(trifluoromethyl)benzene

Conditions
Conditions Yield
With chlorine; iron(III) chloride; at 80 ℃; Product distribution;
40.0 % Chromat.
3.9 % Chromat.
iodotrifluoromethane
2314-97-8,263005-66-9

iodotrifluoromethane

chlorobenzene
108-90-7

chlorobenzene

4-chlorobenzotrifluoride
98-56-6

4-chlorobenzotrifluoride

3-chlorotrifluoromethylbenzene
98-15-7

3-chlorotrifluoromethylbenzene

1-chloro-2-(trifluoromethyl)benzene
88-16-4

1-chloro-2-(trifluoromethyl)benzene

Conditions
Conditions Yield
at 190 ℃; for 48h; Title compound not separated from byproducts;
52 % Chromat.
25 % Chromat.
23 % Chromat.
para-dichlorobenzene
106-46-7,84348-21-0

para-dichlorobenzene

4-chlorobenzotrifluoride
98-56-6

4-chlorobenzotrifluoride

3-chlorotrifluoromethylbenzene
98-15-7

3-chlorotrifluoromethylbenzene

1-chloro-2-(trifluoromethyl)benzene
88-16-4

1-chloro-2-(trifluoromethyl)benzene

1,2,4-Trichlorobenzene
120-82-1,63697-18-7

1,2,4-Trichlorobenzene

Conditions
Conditions Yield
With α,α,α-trifluorotoluene; chlorine; iron(III) chloride; In tetrachloromethane; Further byproducts given. Yields of byproduct given. Title compound not separated from byproducts;
With α,α,α-trifluorotoluene; chlorine; iron(III) chloride; In tetrachloromethane; Product distribution; Rate constant;
α,α,α-trifluorotoluene
98-08-8

α,α,α-trifluorotoluene

4-chlorobenzotrifluoride
98-56-6

4-chlorobenzotrifluoride

3-chlorotrifluoromethylbenzene
98-15-7

3-chlorotrifluoromethylbenzene

1-chloro-2-(trifluoromethyl)benzene
88-16-4

1-chloro-2-(trifluoromethyl)benzene

1,2,4-Trichlorobenzene
120-82-1,63697-18-7

1,2,4-Trichlorobenzene

Conditions
Conditions Yield
With para-dichlorobenzene; chlorine; iron(III) chloride; In tetrachloromethane; Further byproducts given. Yields of byproduct given. Title compound not separated from byproducts;
With para-dichlorobenzene; chlorine; iron(III) chloride; In tetrachloromethane; Product distribution; Rate constant;
bis(trifluoromethyl)tellurium
55642-42-7

bis(trifluoromethyl)tellurium

chlorobenzene
108-90-7

chlorobenzene

trifluoromethan
75-46-7

trifluoromethan

bis(trifluoromethyl) ditelluride
1718-20-3

bis(trifluoromethyl) ditelluride

α,α,α-trifluorotoluene
98-08-8

α,α,α-trifluorotoluene

4-chlorobenzotrifluoride
98-56-6

4-chlorobenzotrifluoride

3-chlorotrifluoromethylbenzene
98-15-7

3-chlorotrifluoromethylbenzene

1-chloro-2-(trifluoromethyl)benzene
88-16-4

1-chloro-2-(trifluoromethyl)benzene

Conditions
Conditions Yield
at 168 ℃; for 120h; Product distribution;
bis(trifluoromethyl)tellurium
55642-42-7

bis(trifluoromethyl)tellurium

chlorobenzene
108-90-7

chlorobenzene

trifluoromethan
75-46-7

trifluoromethan

bis(trifluoromethyl) ditelluride
1718-20-3

bis(trifluoromethyl) ditelluride

4-chlorobenzotrifluoride
98-56-6

4-chlorobenzotrifluoride

3-chlorotrifluoromethylbenzene
98-15-7

3-chlorotrifluoromethylbenzene

1-chloro-2-(trifluoromethyl)benzene
88-16-4

1-chloro-2-(trifluoromethyl)benzene

Conditions
Conditions Yield
for 168h; Product distribution; Irradiation;

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