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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, 3-[(trifluoromethyl)thio]-

OC(=O)c1cccc(c1)SC(F)(F)F Request for Quotation
Chemical Name: Benzoic acid, 3-[(trifluoromethyl)thio]-
CAS Number: 946-65-6
Product Number: AG006T7R(AGN-PC-0JUYMO)
Synonyms:
MDL No:
Molecular Formula: C8H5F3O2S
Molecular Weight: 222.1843

Identification/Properties

Properties
MP:
71-74 °C(lit.)
BP:
229.5 °C at 760 mmHg
Form:
Solid
Stability:
Stench
Computed Properties
Molecular Weight:
222.181g/mol
XLogP3:
3.2
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
6
Rotatable Bond Count:
2
Exact Mass:
221.996g/mol
Monoisotopic Mass:
221.996g/mol
Topological Polar Surface Area:
62.6A^2
Heavy Atom Count:
14
Formal Charge:
0
Complexity:
217
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:
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


3-((Trifluoromethyl)thio)benzoic acid is a versatile compound widely utilized in chemical synthesis due to its unique properties and reactivity. In organic chemistry, this compound serves as a valuable building block for the creation of various functional molecules and intermediates. Its trifluoromethylthio group imparts significant electron-withdrawing properties, making it an excellent candidate for reactions requiring strong activation or stabilization. Furthermore, the presence of the benzoic acid moiety allows for facile modification and practical handling in synthetic routes. Common applications of 3-((Trifluoromethyl)thio)benzoic acid include the synthesis of pharmaceuticals, agrochemicals, and advanced materials, where its distinct chemical profile contributes to the development of diverse molecular architectures and enhanced properties. By incorporating this compound into chemical reactions, researchers and chemists can achieve tailored synthesis pathways and strategic functionalization to enable the creation of novel compounds and complex structures.