2-Bromo-6-methylbenzonitrile

Basic Information

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CAS Number

77532-78-6

Molecular Formula

C8H6BrN

Molecular Weight

185.06 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Nitriles

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

99 ºC

Boiling Point

280.5±28.0 ºC (760 Torr),

Density

1.51±0.1 g/cm3 (20 ºC 760 Torr),

Flash Point

123.4±24.0 ºC,

SMILES

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CC1=C(C(=CC=C1)Br)C#N

InChI

InChI=1S/C8H6BrN/c1-6-3-2-4-8(9)7(6)5-10/h2-4H,1H3

InChIKey

AEQBTIZIDSFIGT-UHFFFAOYSA-N

LogP

3.065940000000002

Topological Polar Surface Area

0.0 Å²

Hydrogen Bond Donor/Acceptor

0 / 0

Complexity

158

Synonyms & References

English

SCHEMBL584047
Brom-a-cyanotoluol
AC-9441
CS-W018678
EN300-113166
FT-0714914
DS-13195
A850459
J-508485
77532-78-6
DTXSID50604779
SY107676
MFCD09834775
AKOS006329394
CL8157
2-BROMO-6-METHYLBENZONITRILE
2-Bromo-6-methylbenzonitrile
BENZONITRILE, 2-BROMO-6-METHYL-
2-Bromo-6-methyl-benzonitrile
3-BROMO-2-CYANOTOLUENE
PubChem22122
KSC494E3D
FCH874039
RL04973
AS05807
CM12983
BC004754
ST2409723
AB0026690
AX8164350
W8414

MDL Number

MFCD09834775

Customs Code

2926909090

FAQ

What regulatory guidelines apply to 2-Bromo-6-methylbenzonitrile (CAS: 77532-78-6)?

2-Bromo-6-methylbenzonitrile (CAS: 77532-78-6) falls under the regulatory framework of the Globally Harmonized System of Classification and Labeling of Chemicals (GHS), and is subject to reporting and safety data sheet (SDS) requirements. In Europe, it must comply with REACH regulations, which require manufacturers and importers to register substances above one tonne per year. For use in the USA, FDA and EPA regulations also apply, focusing on reporting and environmental protection measures.

Are there alternatives to 2-Bromo-6-methylbenzonitrile (CAS: 77532-78-6) in synthesis?

In syntheses involving 2-Bromo-6-methylbenzonitrile (CAS: 77532-78-6), some alternatives include using 2-Chloro-6-methylbenzonitrile or 6-Methylbenzonitrile. These can be chosen based on the desired reaction kinetics and product yield. Other substitutes might include less reactive analogs such as phenylacetonitrile, depending on the specific application.

What is the market or research trend for 2-Bromo-6-methylbenzonitrile (CAS: 77532-78-6)?

The market for 2-Bromo-6-methylbenzonitrile (CAS: 77532-78-6) is driven by its use as an intermediate in the synthesis of pharmaceuticals and agrochemicals. Research trends are focused on its role in drug development and the optimization of synthesis methods to enhance yield and reduce waste. Recent studies are also exploring its potential in new applications in materials science.

How should waste containing 2-Bromo-6-methylbenzonitrile (CAS: 77532-78-6) be handled?

Waste containing 2-Bromo-6-methylbenzonitrile (CAS: 77532-78-6) should be collected in sealed, appropriately labeled containers and stored in a well-ventilated area. Disposal should be through professional chemical waste disposal services to ensure compliance with local regulations. Environmental precautions include monitoring for leaks and proper labeling to prevent accidental exposure. Safe incineration or neutralization is recommended to minimize environmental impact.