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Merck
CN

167215

3-Bromotoluene

98%

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About This Item

Linear Formula:
CH3C6H4Br
CAS Number:
591-17-3
Molecular Weight:
171.03
NACRES:
NA.22
PubChem Substance ID:
24850201
eCl@ss:
39060138
UNSPSC Code:
12352100
EC Number:
209-702-3
MDL number:
MFCD00000085
Beilstein/REAXYS Number:
1903633
Assay:
98%
Form:
liquid

Key Documents

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Product Name

3-Bromotoluene, 98%

InChI key

WJIFKOVZNJTSGO-UHFFFAOYSA-N

InChI

1S/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H3

SMILES string

Cc1cccc(Br)c1

assay

98%

form

liquid

refractive index

n20/D 1.552 (lit.)

bp

183.7 °C (lit.)

mp

−40 °C (lit.)

density

1.41 g/mL at 25 °C (lit.)

functional group

bromo

Quality Level

100

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Application

3-Bromotoluene was used in the precise determination of bromine isotope ratio in organic compounds by MC-ICPMS ( Multicollector-Inductively Coupled Plasma Mass Spectrometer).

General description

3-Bromotoluene is an electron-rich aryl bromide. It participates in the Heck reaction. 3-Bromotoluene undergoes palladium-catalyzed cyanation reaction in the presence of K4[Fe(CN)6] as the cyanide surrogate. It undergoes palladium-catalysed reaction with alkynyltriarylborates to yield trisubstituted alkenylboranes.

pictograms

FlameSkull and crossbones
GHS02,GHS06

signalword

Danger

Hazard Classifications

Acute Tox. 3 Inhalation - Acute Tox. 4 Oral - Eye Irrit. 2 - Flam. Liq. 3 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

3 - Flammable liquids

wgk

WGK 3

flash_point_f

140.0 °F

flash_point_c

60 °C

ppe

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

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
STBK8109
STBJ7261
STBJ0097
STBF8009V
STBF5799V

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Heck reaction with an alkenylidenecyclopropane: the formation of arylallylidenecyclopropanes.
Fall Y, et al.
Tetrahedron Letters, 48(20), 3579-3581 (2007)
High precision determination of bromine isotope ratio by GC-MC-ICPMS.
Gelman F and Halicz L.
International Journal of Mass Spectrometry, 289(2), 167-169 (2010)
Naoki Ishida et al.
Chemical communications (Cambridge, England), (42)(42), 4381-4383 (2007-10-25)
The palladium-catalysed reaction of alkynyltriarylborates with aryl halides afforded trisubstituted alkenylboranes, in which two different aryl groups were installed across the carbon-carbon double bond in a cis arrangement.
Efficient cyanation of aryl bromides with K4[Fe(CN)6] catalyzed by a palladium-indolylphosphine complex.
Yeung PY, et al.
Tetrahedron Letters, 52(52), 7038-7041 (2011)
Naoyuki Yasaka et al.
Analytical sciences : the international journal of the Japan Society for Analytical Chemistry, 34(10), 1183-1188 (2018-10-12)
Aryl halides are a very important category of compounds that include many vital drugs and key industrial additives, such as clofibrate and bromobenzene, respectively. Due to their importance, our research group previously developed a novel fluorescence labeling approach for their

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