3-Bromo-4-(trifluoromethyl)benzonitrile

Basic Information

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CAS Number

1212021-55-0

Molecular Formula

C8H3BrF3N

Molecular Weight

17.03 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Nitriles

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

SMILES

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C1=CC(=C(C=C1C#N)Br)C(F)(F)F

InChI

InChI=1S/C8H3BrF3N/c9-7-3-5(4-13)1-2-6(7)8(10,11)12/h1-3H

InChIKey

NPIHGYONUJZZLH-UHFFFAOYSA-N

LogP

0.16199999999999998

Topological Polar Surface Area

35.0 Å²

Hydrogen Bond Donor/Acceptor

3 / 1

Complexity

229

Synonyms & References

English

3-Bromo-4-(trifluoromethyl)benzonitrile
SureCN1824261
KSC005Q3B
CTK9A5830
CL8184
KB-234980
3-BROMO-4-TRIFLUOROMETHYLBENZONITRILE
3-bromo-4-(trifluoromethyl)benzonitrile
DB-252380
A891846
CS-0131326
MFCD13185387
1212021-55-0
AKOS024438209
NPIHGYONUJZZLH-UHFFFAOYSA-N
DTXSID10736565
AS-45997
SCHEMBL1824261

MDL Number

MFCD13185387

FAQ

What regulatory guidelines apply to 3-Bromo-4-(trifluoromethyl)benzonitrile (CAS: 1212021-55-0)?

3-Bromo-4-(trifluoromethyl)benzonitrile (CAS: 1212021-55-0) falls under the GHS (Globally Harmonized System of Classification and Labeling of Chemicals) as a hazardous chemical. It is classified as a skin and eye irritant. In the EU, it is regulated under the REACH (Registration, Evaluation, Authorization and Restriction of Chemicals) framework. For FDA and EPA requirements, it is subject to reporting and registration for certain uses, including environmental releases and manufacturing processes.

Are there alternatives to 3-Bromo-4-(trifluoromethyl)benzonitrile (CAS: 1212021-55-0) in synthesis?

Alternative reagents to 3-Bromo-4-(trifluoromethyl)benzonitrile (CAS: 1212021-55-0) can include similar brominated or trifluoromethylated compounds that may offer similar reactivity. For example, 2-Bromo-4-(trifluoromethyl)benzonitrile or 3-(Trifluoromethyl)benzonitrile can be considered. However, the choice of alternative should be evaluated based on specific reaction conditions and desired product properties.

What is the market or research trend for 3-Bromo-4-(trifluoromethyl)benzonitrile (CAS: 1212021-55-0)?

The market for 3-Bromo-4-(trifluoromethyl)benzonitrile (CAS: 1212021-55-0) is driven by its use in pharmaceuticals and agrochemicals due to its unique chemical properties. Research trends are focused on its synthesis and application in developing new drug molecules and crop protection agents. Market growth is also influenced by increasing demand in the chemical industry for specialized intermediates and raw materials.

How should waste containing 3-Bromo-4-(trifluoromethyl)benzonitrile (CAS: 1212021-55-0) be handled?

Waste containing 3-Bromo-4-(trifluoromethyl)benzonitrile (CAS: 1212021-55-0) should be collected in appropriate containers and stored under controlled conditions to prevent leakage. Proper waste management practices include incineration or professional waste disposal services that comply with environmental regulations. Precautions should be taken to ensure the safety of handlers and to minimize environmental impact. Follow all local and national waste disposal guidelines for hazardous chemicals.