4-Bromo-3-cyanobenzoic acid

Basic Information

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CAS Number

887757-25-7

Molecular Formula

C8H4BrNO2

Molecular Weight

17.03 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Nitriles

Fine Chemicals Dyes and Pigments Organic Dyes

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

SMILES

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

InChI

InChI=1S/C8H4BrNO2/c9-7-2-1-5(8(11)12)3-6(7)4-10/h1-3H,(H,11,12)

InChIKey

HUFXHLPIISLHKJ-UHFFFAOYSA-N

LogP

0.16199999999999998

Topological Polar Surface Area

35.0 Å²

Hydrogen Bond Donor/Acceptor

3 / 1

Complexity

233

Safety Information

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Hazard Class

Class 6.1 Class 6.1

Synonyms & References

English

4-Bromo-3-cyanobenzoic acid
Benzoic acid, 4-bromo-3-cyano-
Benzoicacid, 4-bromo-3-cyano-
AK106966
4-Bromo-3-cyano-benzoic acid
4-bromanyl-3-cyano-benzoic acid
HUFXHLPIISLHKJ-UHFFFAOYSA-N
CL9179
FCH1408892
4-Bromo-3-cyanobenzoic acid, AldrichCPR
ST2411196
AX8232155
Y4565
A842894
4-bromo-3-cyanobenzoic acid
4-Bromo-3-cyanobenzoic acid (ACI)
AS-46235
J-514716
BENZOIC ACID, 4-BROMO-3-CYANO-
4-Bromo-3-cyanobenzoicacid
CS-W005227
SCHEMBL979205
887757-25-7
DTXSID60609391
4-BROMO-3-CYANOBENZOIC ACID
SY102941
MFCD11977390
AKOS016009145

MDL Number

MFCD22381424

Customs Code

2926909090

FAQ

What regulatory guidelines apply to 4-Bromo-3-cyanobenzoic acid (CAS: 887757-25-7)?

4-Bromo-3-cyanobenzoic acid is regulated under the Globally Harmonized System of Classification and Labelling of Chemicals (GHS), REACH regulations in the European Union, and FDA and EPA guidelines in the United States. Specific handling, storage, and disposal requirements must be adhered to based on its hazardous properties.

Are there alternatives to 4-Bromo-3-cyanobenzoic acid in synthesis?

Alternative reagents like 4-Cyanobenzoic acid or 3-Bromo-4-cyanobenzoic acid can be used as substitutes in synthesis. These alternatives can offer similar functional groups but with different substituents, providing flexibility in chemical synthesis.

What is the market or research trend for 4-Bromo-3-cyanobenzoic acid?

The market for 4-Bromo-3-cyanobenzoic acid is driven by its use in pharmaceuticals and agrochemicals. Recent research trends focus on its role as a key intermediate in drug discovery and as a compound with potential biological activities. Market trends indicate increasing demand due to its versatile applications.

How should waste containing 4-Bromo-3-cyanobenzoic acid be handled?

Waste containing 4-Bromo-3-cyanobenzoic acid should be collected in appropriate containers and handled as hazardous waste. Proper incineration or professional waste disposal services should be utilized to ensure safe disposal. Environmental protection measures, such as neutralization of acidic waste, should be taken to prevent environmental contamination.