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About This Item
Linear Formula:
CH3C6H4Br
CAS Number:
Molecular Weight:
171.03
Beilstein:
1903633
EC Number:
MDL number:
UNSPSC Code:
12352100
eCl@ss:
39060138
PubChem Substance ID:
NACRES:
NA.22
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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
SMILES string
Cc1cccc(Br)c1
InChI
1S/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
InChI key
WJIFKOVZNJTSGO-UHFFFAOYSA-N
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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.
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).
Signal Word
Danger
Hazard Statements
Precautionary Statements
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 Code
3 - Flammable liquids
WGK
WGK 3
Flash Point(F)
140.0 °F
Flash Point(C)
60 °C
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
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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)
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)
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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