3-Bromo-2-methylbenzonitrile

Basic Information

View in Editor

CAS Number

52780-15-1

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

Boiling Point

247.5℃ at 760 mmHg

Flash Point

103.512℃

SMILES

View in Editor

CC1=C(C=CC=C1Br)C#N

InChI

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

InChIKey

VJMRAGHVKBZNAF-UHFFFAOYSA-N

LogP

3.065940000000001

Topological Polar Surface Area

0.0 Å²

Hydrogen Bond Donor/Acceptor

0 / 0

Complexity

158

Safety Information

View Safety Information

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

3'-bromo-2'-methylbenzonitrile
3-bromo-2-methyl-benzonitrile
A7709
SCHEMBL1232348
3-Bromo-2-methylbenzonitrile, AldrichCPR
J-511885
FT-0682149
DTXSID20634023
Z1198182363
3-bromo-2-methylbenzonitrile
EN300-186828
CS-W004918
AM20061035
Benzonitrile, 3-bromo-2-methyl-
SY004586
MFCD09025665
AKOS006290550
VJMRAGHVKBZNAF-UHFFFAOYSA-N
52780-15-1
GS-4394
3-Bromo-2-methylbenzonitrile
PubChem19931
2-BROMO-6-CYANOTOLUENE
FCH863500
RP25415
OR43660
HCH0021218
RP25405
EN001921
BC004490
SY00458

MDL Number

MFCD09025665

Customs Code

2926909090

FAQ

What regulatory guidelines apply to 3-Bromo-2-methylbenzonitrile (CAS: 52780-15-1)?

3-Bromo-2-methylbenzonitrile (CAS: 52780-15-1) is regulated under the Globally Harmonized System of Classification and Labelling of Chemicals (GHS) for its hazardous properties. In the European Union, it is covered by REACH regulations, which require manufacturers and importers to register the substance and provide safety data sheets. For use in the USA, FDA and EPA have specific requirements for its handling and disposal, particularly due to its potential toxicity and environmental hazards.

Are there alternatives to 3-Bromo-2-methylbenzonitrile (CAS: 52780-15-1) in synthesis?

Alternatives to 3-Bromo-2-methylbenzonitrile (CAS: 52780-15-1) in synthesis include other heterocyclic compounds with similar functional groups, such as 2-methylbenzonitrile or 3-chloro-2-methylbenzonitrile. These compounds can serve as reagents in similar reactions where bromine functionality is not required. Additionally, using more environmentally friendly reagents or catalysts may be considered to reduce the environmental impact.

What is the market or research trend for 3-Bromo-2-methylbenzonitrile (CAS: 52780-15-1)?

The market for 3-Bromo-2-methylbenzonitrile (CAS: 52780-15-1) is relatively niche due to its specific chemical properties and applications. Research trends focus on its use in pharmaceutical intermediates and organic synthesis, particularly in developing more complex molecules. Market trends suggest a steady demand but with increasing emphasis on safety and environmental sustainability in its production and use.

How should waste containing 3-Bromo-2-methylbenzonitrile (CAS: 52780-15-1) be handled?

Waste containing 3-Bromo-2-methylbenzonitrile (CAS: 52780-15-1) should be collected in appropriate containers lined with plastic. It should be stored in a secure, well-ventilated area away from incompatible materials. For disposal, it should be incinerated or sent to a professional hazardous waste facility. Environmental protection measures include ensuring the waste does not enter waterways or soil, and following all local and international waste management regulations.