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α,α,α-Trifluorotoluene

Name: α,α,α-Trifluorotoluene
Brand: SIAL

anhydrous, ≥99%

Synonym(s):

Benzotrifluoride

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About This Item

Linear Formula:

C₆H₅CF₃

CAS Number:

98-08-8

Molecular Weight:

146.11

UNSPSC Code:

12352002

NACRES:

NA.21

PubChem Substance ID:

57651484

EC Number:

202-635-0

Beilstein/REAXYS Number:

1906908

MDL number:

MFCD00000372

Assay:

≥99%

Grade:

anhydrous

Technique(s):

NMR: suitable

Bp:

102 °C (lit.)

Vapor pressure:

38.83 mmHg

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Properties

grade

anhydrous

Quality Segment

200

vapor density

5.04 (vs air)

vapor pressure

38.83 mmHg

assay

≥99%

form

liquid

expl. lim.

0.34-6.3 % (lit.)

technique(s)

NMR: suitable

impurities

≤0.001% water
water

refractive index

n20/D 1.414 (lit.)

bp

102 °C (lit.)

mp

−29 °C (lit.)

density

1.19 g/mL at 20 °C (lit.)

SMILES string

FC(F)(F)c1ccccc1

InChI

1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H

InChI key

GETTZEONDQJALK-UHFFFAOYSA-N

Description

General description

α,α,α-Trifluorotoluene (TFT) is a potential substitute solvent for reactions carried out in dichloromethane and related solvents. It is also applicable in fluorous synthesis as an organic/fluorous hybrid solvent. TFT undergoes photocycloaddition with cyclopentene to form cyano-substituted tetracyclo[6.3.0.0^2,11.0^3,7]undec-9-enes. The nuclear magnetic resonance spectral data of TFT has been reported. The bimolecular rate constants of the aqueous phase reactions between sulfate and phosphate radicals with TFT have been determined by conventional flash-photolysis.

Application

α,α,α-Trifluorotoluene may be used as an internal standard for¹⁹F NMR spectroscopic determination of copper-catalyzed trifluoromethylation of alkenes.

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This Item	551406	8.41554	T63703
Sigma-Aldrich 547948 α,α,α-Trifluorotoluene	Sigma-Aldrich 551406 α,α,α-Trifluorotoluene solution	Sigma-Aldrich 8.41554 Benzotrifluoride	Sigma-Aldrich T63703 α,α,α-Trifluorotoluene
Quality Level 200	Quality Level 200	Quality Level 200	Quality Level 200
technique(s) NMR: suitable	technique(s) NMR: suitable	technique(s) -	technique(s) -
grade anhydrous	grade -	grade synthesis grade	grade -
assay ≥99%	assay 99% (CP)	assay ≥99% (GC)	assay ≥99%
form liquid	form -	form liquid	form liquid
refractive index n20/D 1.414 (lit.)	refractive index -	refractive index -	refractive index n20/D 1.414 (lit.)

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pictograms

GHS02,GHS08,GHS09

signalword

Danger

hcodes

H225,H373,H411

pcodes

P210 - P233 - P240 - P241 - P273 - P314

Hazard Classifications

Aquatic Chronic 2 - Flam. Liq. 2 - STOT RE 2

Storage Class

3 - Flammable liquids

wgk

WGK 1

flash_point_f

46.4 °F - closed cup

flash_point_c

8 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

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Reaction of sulfate and phosphate radicals with α,α,α-trifluorotoluene.

Rosso JA, et al.

J. Chem. Soc. Perkin Trans. II, 2, 205-210 (1999)

α,α,α-Trifluorotoluene.

Ogawa A and Tsuchii K. <BR/>

e-EROS Encyclopedia of Reagents for Organic Synthesis. (2006)

Copper-Catalyzed Trifluoromethylation-Initiated Radical 1,2-Aryl Migration in α,α-Diaryl Allylic Alcohols.

Liu X, et al.

Angewandte Chemie (International Edition in English), 125(27), 7100-7104 (2013)

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Global Trade Item Number

SKU	GTIN
547948-1L	04061832574561
547948-2L	04061832574585
547948-100ML	04061832574547

Questions

1–2 of 2 Questions

Anonymous

10 months ago

How can I determine the shelf life / expiration / retest date of this product?

1 answer
1. Technical Support
  
  10 months ago
  
  If this product has an expiration or retest date, it will be shown on the Certificate of Analysis (COA, CofA). If there is no retest or expiration date listed on the product's COA, we do not have suitable stability data to determine a shelf life. For these products, the only date on the COA will be the release date; a retest, expiration, or use-by-date will not be displayed.
  For all products, we recommend handling per defined conditions as printed in our product literature and website product descriptions. We recommend that products should be routinely inspected by customers to ensure they perform as expected.
  For products without retest or expiration dates, our standard warranty of 1 year from the date of shipment is applicable.
  For more information, please refer to the Product Dating Information document: https://www.sigmaaldrich.com/deepweb/assets/sigmaaldrich/marketing/global/documents/418/501/product-dating-information-06-25-mk.pdf
  
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Anonymous

2 years ago

How is shipping temperature determined? And how is it related to the product storage temperature?

1 answer
1. Technical Support
  
  2 years ago
  
  Products may be shipped at a different temperature than the recommended long-term storage temperature. If the product quality is sensitive to short-term exposure to conditions other than the recommended long-term storage, it will be shipped on wet or dry-ice. If the product quality is NOT affected by short-term exposure to conditions other than the recommended long-term storage, it will be shipped at ambient temperature. As shipping routes are configured for minimum transit times, shipping at ambient temperature helps control shipping costs for our customers. For more information, please refer to the Storage and Transport Conditions document: https://www.sigmaaldrich.com/deepweb/assets/sigmaaldrich/marketing/global/documents/316/622/storage-transport-conditions-mk.pdf
  
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