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290564

Sigma-Aldrich

4-(Trifluoromethyl)benzyl bromide

98%

Synonym(s):

α′-Bromo-α,α,α-trifluoro-p-xylene, 4-(Bromomethyl)benzotrifluoride

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About This Item

Linear Formula:
CF3C6H4CH2Br
CAS Number:
402-49-3
Molecular Weight:
239.03
Beilstein/REAXYS Number:
638980
EC Number:
206-947-8
MDL number:
MFCD00000403
UNSPSC Code:
12352100
PubChem Substance ID:
24857474
NACRES:
NA.22

Quality Level

100

assay

98%

form

solid

refractive index

n20/D 1.484 (lit.)

bp

65-69 °C/5 mmHg (lit.)

mp

29-33 °C (lit.)

density

1.546 g/mL at 25 °C (lit.)

SMILES string

FC(F)(F)c1ccc(CBr)cc1

InChI

1S/C8H6BrF3/c9-5-6-1-3-7(4-2-6)8(10,11)12/h1-4H,5H2

InChI key

IKSNDOVDVVPSMA-UHFFFAOYSA-N

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General description

Vibrational characteristics of 4-(trifluoromethyl)benzylbromide have been investigated.

pictograms

Corrosion
GHS05

signalword

Danger

hcodes

H314

Hazard Classifications

Skin Corr. 1B

Storage Class

8A - Combustible, corrosive hazardous materials

wgk_germany

WGK 3

ppe

Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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M Karnan et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 116, 84-95 (2013-08-06)
In this work, the vibrational characteristics of 4-(trifluoromethyl) benzylbromide (TFMBB) have been investigated and both the experimental and theoretical vibrational data indicate the presence of functional groups in the title molecule. The density functional theoretical (DFT) computations were performed at
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