3-Bromo-4-(trifluoromethyl)benzoic acid

Basic Information

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CAS Number

581813-17-4

Molecular Formula

C8H4BrF3O2

Molecular Weight

269.02 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Boiling Point

292.8±40.0 ºC (760 Torr),

Density

1.773±0.06 g/cm3 (20 ºC 760 Torr),

Flash Point

130.9±27.3 ºC,

SMILES

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C1=CC(=C(C=C1C(=O)O)Br)C(F)(F)F

InChI

InChI=1S/C8H4BrF3O2/c9-6-3-4(7(13)14)1-2-5(6)8(10,11)12/h1-3H,(H,13,14)

InChIKey

OWNPWXHFRGDHMC-UHFFFAOYSA-N

LogP

3.166100000000001

Topological Polar Surface Area

37.3 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

229

Synonyms & References

English

3-Bromo-4-(trifluoromethyl)benzoic acid
3-BROMO-4-TRIFLUOROMETHYLBENZOIC ACID
Benzoic acid, 3-bromo-4-(trifluoromethyl)-
OWNPWXHFRGDHMC-UHFFFAOYSA-N
BCP20942
CL8072
3-bromo-4-trifluoromethyl-benzoic acid
CM12550
SY034319
AB0025645
W7138
ST24028432
3-bromo-4-(trifluoromethyl)benzoic acid
MFCD13185386
DA-24030
SCHEMBL1811724
GS-3909
3-Bromo-4-(trifluoromethyl)benzoicacid
581813-17-4
DTXSID40624946
CS-W021859
AC-28584
AKOS015919652

MDL Number

MFCD13185386

Customs Code

2916399090

FAQ

What regulatory guidelines apply to 3-Bromo-4-(trifluoromethyl)benzoic acid (CAS: 581813-17-4)?

3-Bromo-4-(trifluoromethyl)benzoic acid (CAS: 581813-17-4) falls under the scope of the Globally Harmonized System of Classification and Labelling of Chemicals (GHS) as a hazardous chemical. It is also subject to the European Union’s Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH) regulation. In the United States, it is regulated by the Food and Drug Administration (FDA) and the Environmental Protection Agency (EPA) under various chemical safety and environmental protection acts.

Are there alternatives to 3-Bromo-4-(trifluoromethyl)benzoic acid (CAS: 581813-17-4) in synthesis?

Alternatives to 3-Bromo-4-(trifluoromethyl)benzoic acid (CAS: 581813-17-4) include other halogenated benzoic acids and derivatives with similar functional groups. Some common alternatives include 4-Chlorobenzoic acid, 2,4-Dichlorobenzoic acid, and 3-Iodo-4-(trifluoromethyl)benzoic acid. These compounds may offer similar reactivity in certain synthetic routes.

What is the market or research trend for 3-Bromo-4-(trifluoromethyl)benzoic acid (CAS: 581813-17-4)?

The market for 3-Bromo-4-(trifluoromethyl)benzoic acid (CAS: 581813-17-4) is driven by its application in the pharmaceutical and chemical industries, particularly in the synthesis of active pharmaceutical ingredients (APIs). Research trends focus on its use in drug discovery and development, as well as in academic studies for the preparation of advanced organic compounds. The trend shows increasing demand due to its unique physical and chemical properties.

How should waste containing 3-Bromo-4-(trifluoromethyl)benzoic acid (CAS: 581813-17-4) be handled?

Waste containing 3-Bromo-4-(trifluoromethyl)benzoic acid (CAS: 581813-17-4) should be collected in sealed containers to prevent leakage and exposure. The waste should then be disposed of through professional waste disposal services that comply with local and international regulations. Environmental protection measures should include proper incineration or chemical treatment to ensure no hazardous substances are released into the environment. Compliance with local waste management laws and regulations is essential.