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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:
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

Signal Word

Danger

Hazard Statements

H314

Hazard Classifications

Skin Corr. 1B

Storage Class Code

8A - Combustible corrosive hazardous materials

WGK

WGK 3

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
STBJ6621
STBJ5319
STBJ2143
STBH9015
STBH4487

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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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