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Merck
CN

18490

3-Bromotoluene

purum, ≥98.0% (GC)

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About This Item

Linear Formula:
CH3C6H4Br
CAS Number:
591-17-3
Molecular Weight:
171.03
EC Number:
209-702-3
UNSPSC Code:
12352100
PubChem Substance ID:
24850663
Beilstein/REAXYS Number:
1903633
MDL number:
MFCD00000085

Key Documents

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grade

purum

assay

≥98.0% (GC)

refractive index

n20/D 1.552 (lit.), n20/D 1.553

bp

183.7 °C (lit.)

mp

−40 °C (lit.)

density

1.41 g/mL at 25 °C (lit.)

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 undergoes palladium-catalyzed cyanation using 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 precise determination of bromine isotope ratio in organic compounds by MC-ICPMS.

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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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)
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)

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