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Brc1cnc(nc1)C
Pyrimidine, 5-bromo-2-methyl-
CCCP1(=O)OP(=O)(CCC)OP(=O)(O1)CCC
1,3,5,2,4,6-Trioxatriphosphorinane, 2,4,6-tripropyl-, 2,4,6-trioxide
CC1(C)OB(OC1(C)C)B1OC(C(O1)(C)C)(C)C
2,2'-Bi-1,3,2-dioxaborolane, 4,4,4',4',5,5,5',5'-octamethyl-
O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.O=C(C=Cc1ccccc1)C=Cc1ccccc1.[Pd].[Pd]
Tris(dibenzylideneacetone)dipalladium
C1CCC(CC1)P(C1CCCCC1)C1CCCCC1.Cc1cc(C)c(c(c1)C)N1CCN(C1=[Ru](=Cc1ccccc1)(Cl)Cl)c1c(C)cc(cc1C)C
Ruthenium,[1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene]dichloro(phenylmethylene)(tricyclohexylphosphine)-, (SP-5-41)-

Benzoic acid, 4-bromo-2-(trifluoromethyl)-

Brc1ccc(c(c1)C(F)(F)F)C(=O)O Request for Quotation
Chemical Name: Benzoic acid, 4-bromo-2-(trifluoromethyl)-
CAS Number: 320-31-0
Product Number: AG003KVF(AGN-PC-04Z100)
Synonyms:
MDL No:
Molecular Formula: C8H4BrF3O2
Molecular Weight: 269.0154

Identification/Properties

Properties
MP:
113 - 117 °C
BP:
275.2°C at 760 mmHg
Storage:
Keep in dry area;Room Temperature;
Form:
Solid
Computed Properties
Molecular Weight:
269.017g/mol
XLogP3:
3
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
5
Rotatable Bond Count:
1
Exact Mass:
267.935g/mol
Monoisotopic Mass:
267.935g/mol
Topological Polar Surface Area:
37.3A^2
Heavy Atom Count:
14
Formal Charge:
0
Complexity:
229
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes

Safety Information

GHS Pictogram:
Signal Word:
Warning
UN#:
N/A
Hazard Statements:
H302-H315-H319-H335
Precautionary Statements:
P261-P305+P351+P338
Class:
N/A
Packing Group:
N/A

NMR Spectrum

Other Analytical Data

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Chemical Structure


4-Bromo-2-(trifluoromethyl)benzoic acid (BTB acid) is a versatile compound widely used in chemical synthesis. It serves as a key building block in the preparation of various organic molecules due to its unique structural properties. In chemical synthesis, BTB acid is commonly employed as a precursor in the synthesis of pharmaceuticals, agrochemicals, and materials.One crucial application of 4-Bromo-2-(trifluoromethyl)benzoic acid is in the preparation of pharmaceutical compounds. The presence of the bromo and trifluoromethyl groups in its structure allows for selective functionalization reactions, making it a valuable intermediate in drug synthesis. BTB acid can be utilized to introduce specific functional groups or motifs into pharmacologically active compounds, enhancing their biological activity and selectivity.Additionally, in agrochemical synthesis, 4-Bromo-2-(trifluoromethyl)benzoic acid plays a vital role in the development of pesticides, herbicides, and fungicides. Its versatile reactivity allows for the modification of chemical structures to improve the efficacy and safety of agricultural products. By incorporating BTB acid into the synthesis of agrochemicals, researchers can tailor the properties of these compounds to target specific pests or pathogens while minimizing environmental impact.Moreover, in materials science, BTB acid is utilized in the fabrication of advanced materials with tailored properties. The presence of the bromo group enables cross-coupling reactions, leading to the formation of various functional materials such as polymers, liquid crystals, and dyes. By strategically incorporating 4-Bromo-2-(trifluoromethyl)benzoic acid into the synthesis of these materials, researchers can modulate their chemical, physical, and optical characteristics for diverse applications.Overall, 4-Bromo-2-(trifluoromethyl)benzoic acid is a versatile compound with broad applications in chemical synthesis, particularly in pharmaceutical, agrochemical, and materials research. Its unique structural features make it a valuable building block for the development of novel compounds with targeted properties and functionalities.