ChemicalBook--->CAS DataBase List--->392-85-8

392-85-8

392-85-8 Structure

392-85-8 Structure
IdentificationMore
[Name]

2-Fluorobenzotrifluoride
[CAS]

392-85-8
[Synonyms]

1-FLUORO-2-(TRIFLUOROMETHYL)BENZENE
2-FLUOROBENZOTRIFLUORIDE
ALPHA,ALPHA,ALPHA,2-TETRAFLUOROTOLUENE
O-FLUOROBENZOTRIFLUORIDE
1-fluoro-2-(trifluoromethyl)-benzen
2-tetrafluorotoluene
o,alpha,alpha,alpha-Tetrafluorotoluene
Toluene, alpha,alpha,alpha,o-tetrafluoro-
Toluene, o,alpha,alpha,alpha-tetrafluoro-
2-Fluorotrifluoromethylbenzene
2-Fluorobenzotrifluoride,99%
à,à,à,2-tetrafluorotoluene
α,α,α,ar-tetrafluorotoluene
2-Fluorobenzotrifluoride 97%
2-(trifluoromethyl)fluorobenzene,1-fluoro-2-(trifluoromethyl)benzene
2-Trifluoromethylfluorobenzene
o,a,a,a-Tetrafluorotoluene
o-Fluoro(trifluoromethyl)benzene
2-(Trifluoromethyl)-1-fluorobenzene
2-(Trifluoromethyl)phenyl fluoride
[EINECS(EC#)]

206-880-4
[Molecular Formula]

C7H4F4
[MDL Number]

MFCD00000374
[Molecular Weight]

164.1
[MOL File]

392-85-8.mol
Chemical PropertiesBack Directory
[Appearance]

clear colorless liquid
[Melting point ]

-49°C
[Boiling point ]

114-115 °C750 mm Hg(lit.)
[density ]

1.293 g/mL at 25 °C(lit.)
[refractive index ]

n20/D 1.406(lit.)
[Fp ]

64 °F
[storage temp. ]

Flammables area
[form ]

clear liquid
[color ]

Colorless to Light yellow to Light orange
[Specific Gravity]

1.31
[BRN ]

2046638
[InChI]

InChI=1S/C7H4F4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
[InChIKey]

BGVGHYOIWIALFF-UHFFFAOYSA-N
[SMILES]

C1(F)=CC=CC=C1C(F)(F)F
[CAS DataBase Reference]

392-85-8(CAS DataBase Reference)
[NIST Chemistry Reference]

Benzene, 1-fluoro-2-(trifluoromethyl)-(392-85-8)
[EPA Substance Registry System]

392-85-8(EPA Substance)
Safety DataBack Directory
[Hazard Codes ]

F,Xi
[Risk Statements ]

R11:Highly Flammable.
R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S16:Keep away from sources of ignition-No smoking .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S33:Take precautionary measures against static discharges .
S24/25:Avoid contact with skin and eyes .
S7/9:Keep container tightly closed and in a well-ventilated place .
[RIDADR ]

UN 1993 3/PG 2
[WGK Germany ]

3
[Hazard Note ]

Flammable/Irritant
[TSCA ]

T
[HazardClass ]

3
[PackingGroup ]

II
[HS Code ]

29039990
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Sodium nitrite-->o-Toluidine-->Benzotrifluoride
[Preparation Products]

2-Fluoro-3-(trifluoromethyl)benzoic acid-->4-Fluorobenzotrifluoride-->1-phenylmethoxy-2-(trifluoromethyl)benzene-->ethyl N-[2-(trifluoromethyl)phenoxy]ethanecarboximidate
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

2-Fluorobenzotrifluoride(392-85-8).msds
Hazard InformationBack Directory
[Chemical Properties]

clear colorless liquid
[Uses]

2-Fluorobenzotrifluoride was used in the synthesis of 2,2′-bis(trifluoromethylphenoxy)biphenyl via nucleophilic aromatic substitution reaction with 2,2′-biphenol.
[Synthesis]

Benzotrifluoride

98-08-8

4-Fluorobenzotrifluoride

402-44-8

3-Fluorobenzotrifluoride

401-80-9

2-Fluorobenzotrifluoride

392-85-8

2,5-DIFLUOROBENZOTRIFLUORIDE

393-38-4

General procedure: In a FEP or PFA reactor equipped with a PTFE-lined magnetic stirring bar and connected to a gas scrubber bottle, substituted benzene (0.95-1.10 mmol), 1,1,1,3,3-pentafluorobutane (2 ml per ml C6H5R), and BF3-Et2O (1.3-1.5 mmol per mmol C6H5R) were added. The mixture was stirred at 0-5 °C (ice bath) for 10-15 min, followed by batchwise addition of XeF2 (1.2-1.3 mmol per mmol C6H5R). After each addition, the mixture was stirred at 22-25 °C for 3-5 min and cooled again. After the addition was completed, the dark solution was continued to be stirred at 22-25 °C for 15-30 min. Subsequently, 10% aqueous KHCO3 solution was added and the upper organic layer was separated and filtered through a short column equipped with silica gel (40-60 μm) and finally dried with magnesium sulfate. The solution was analyzed by 19F NMR and GC/MS. The major products are listed in the table and other products are as follows (GC/MS data).

[References]

[1] Russian Journal of Organic Chemistry, 2016, vol. 52, # 10, p. 1400 - 1407
[2] Zh. Org. Khim., 2016, vol. 52, # 10, p. 1412 - 1419,8
Spectrum DetailBack Directory
[Spectrum Detail]

2-Fluorobenzotrifluoride(392-85-8)MS
2-Fluorobenzotrifluoride(392-85-8)1HNMR
2-Fluorobenzotrifluoride(392-85-8)13CNMR
2-Fluorobenzotrifluoride(392-85-8)Raman
2-Fluorobenzotrifluoride(392-85-8)FT-IR
2-Fluorobenzotrifluoride(392-85-8)IR
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

2-Fluorobenzotrifluoride, 99%(392-85-8)
[Alfa Aesar]

2-Fluorobenzotrifluoride, 99%(392-85-8)
[Sigma Aldrich]

392-85-8(sigmaaldrich)
[TCI AMERICA]

2-Fluorobenzotrifluoride,>97.0%(GC)(392-85-8)
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