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Merck
CN

406406

2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzyl bromide

98%

Synonym(s):

1-(Bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene, 4-(Trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide

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About This Item

Linear Formula:
CF3C6F4CH2Br
CAS Number:
76437-40-6
Molecular Weight:
310.99
Beilstein:
8423469
MDL number:
MFCD00191855
UNSPSC Code:
12352100
PubChem Substance ID:
24865372
NACRES:
NA.22

Key Documents

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vapor pressure

0.38 psi ( 20 °C)

Assay

98%

form

liquid

refractive index

n20/D 1.448 (lit.)

density

1.864 g/mL at 25 °C (lit.)

SMILES string

Fc1c(F)c(c(F)c(F)c1CBr)C(F)(F)F

InChI

1S/C8H2BrF7/c9-1-2-4(10)6(12)3(8(14,15)16)7(13)5(2)11/h1H2

InChI key

WKPYRDRWTNJBQI-UHFFFAOYSA-N

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General description

2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzyl bromide (4-(trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide) has been reported to be prepared in one step from α,α,α−2,3,5,6-heptafluoro-p-xylene.

Application

2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzyl bromide (4-(trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide, TTBB) may be employed as an alternate of pentafluorobenzyl bromide (PFBB) in electrophoric derivatization reactions prior to detection during gas chromatography-electron-capture negative ion mass spectrometry (GC-ECNI-MS). TTBB may be employed as derivatization reagent for the characterization and quantitation of DNA and hemoglobin adducts.

Pictograms

Corrosion
GHS05

Signal Word

Danger

Hazard Statements

H314

Hazard Classifications

Eye Dam. 1 - Skin Corr. 1B

Storage Class Code

8A - Combustible corrosive hazardous materials

WGK

WGK 3

Flash Point(F)

210.2 °F - closed cup

Flash Point(C)

99 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
1442732V
1442732
06026TO
02115JF
U04891

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A Ranasinghe et al.
Chemical research in toxicology, 11(5), 520-526 (1998-06-20)
The analytical potential of gas chromatography/electron capture negative chemical ionization high-resolution mass spectrometry (HRMS) for characterization and quantitation of DNA and hemoglobin adducts was demonstrated using three model compounds: N2, 3-ethenoguanine (EG), 7-(2-hydroxyethyl)guanine (7-HEG), and N-(2-hydroxyethyl)valine (HEV). At a resolving
M Saha et al.
Journal of chromatography, 641(2), 400-404 (1993-07-09)
4-(Trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide (TTBB) was synthesized in a single step from alpha,alpha,alpha,2,3,5,6-heptafluoro-p-xylene. The purpose of TTBB is to function as an analogue of pentafluorobenzyl bromide (PFBB) in electrophoric derivatization reactions prior to detection by gas chromatography-electron-capture negative ion mass spectrometry (GC-ECNI-MS).

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