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337013

Sigma-Aldrich

3-Bromo-4-fluorotoluene

99%

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About This Item

Linear Formula:
CH3C6H3(Br)F
CAS Number:
452-62-0
Molecular Weight:
189.02
EC Number:
207-201-4
MDL number:
MFCD00040827
UNSPSC Code:
12352100
PubChem Substance ID:
24860448
NACRES:
NA.22

Assay

99%

refractive index

n20/D 1.531 (lit.)

bp

169 °C/756 mmHg (lit.)

density

1.507 g/mL at 25 °C (lit.)

functional group

bromo
fluoro

SMILES string

Cc1ccc(F)c(Br)c1

InChI

1S/C7H6BrF/c1-5-2-3-7(9)6(8)4-5/h2-4H,1H3

InChI key

QLRKALMVPCQTMU-UHFFFAOYSA-N

Application

3-Bromo-4-fluorotoluene was employed as starting reagent in the synthesis of [4-fluoro-3-(trimethylsilyl)benzyl]guanidine. It was also employed as benzyne precursor in the synthesis of 6-methyl-1,2,3,4-tetrahydro-2,3-(benzylidenedioxy)-1,4-ethenonapthalene.

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H315,H319,H335

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

10 - Combustible liquids

WGK

WGK 3

Flash Point(F)

163.4 °F - closed cup

Flash Point(C)

73 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
03412HH
10602EH
10218DH
10718BD
13623PC

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G Vaidyanathan et al.
Bioconjugate chemistry, 7(1), 102-107 (1996-01-01)
With 3-bromo-4-fluorotoluene as starting material, [4-fluoro-3-(trimethylsilyl)benzyl]guanidine was prepared in five steps in 1.5% overall yield. Radioiodination of this silicon precursor using N-chlorosuccinimide in trifluoroacetic acid at room temperature for 5 min gave (4-fluoro-3-[131I]-iodobenzyl)guanidine ([131I]FIBG) in 50-60% radiochemical yield. A byproduct
New syntheses of benzobarrelenes.
Pu L and Grubbs RH.
The Journal of Organic Chemistry, 59(6), 1351-1353 (1994)

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