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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)-

3-cyano-5-(trifluoromethyl)benzoic acid

N#Cc1cc(cc(c1)C(F)(F)F)C(=O)O Request for Quotation
Chemical Name: 3-cyano-5-(trifluoromethyl)benzoic acid
CAS Number: 942077-16-9
Product Number: AG003JC2(AGN-PC-0CN2JA)
Synonyms:
MDL No: MFCD16610738
Molecular Formula: C9H4F3NO2
Molecular Weight: 215.1288

Identification/Properties

Properties
Storage:
Keep in dry area;2-8℃;
Form:
Solid
Computed Properties
Molecular Weight:
215.13g/mol
XLogP3:
2.1
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
6
Rotatable Bond Count:
1
Exact Mass:
215.019413g/mol
Monoisotopic Mass:
215.019413g/mol
Topological Polar Surface Area:
61.1Ų
Heavy Atom Count:
15
Formal Charge:
0
Complexity:
304
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


3-Cyano-5-(trifluoromethyl)benzoic Acid is a versatile compound extensively used in chemical synthesis for various applications. As an important building block in organic chemistry, this compound serves as a key intermediate in the synthesis of numerous pharmaceuticals, agrochemicals, and specialty chemicals. Its unique chemical structure allows for the introduction of functional groups and modifications that are crucial in the development of new compounds with desired properties. In addition, 3-Cyano-5-(trifluoromethyl)benzoic Acid is valued for its ability to participate in diverse chemical reactions such as esterification, amidation, and nucleophilic substitution, making it a valuable tool in the hands of synthetic chemists. This compound plays a critical role in the creation of complex molecules and is an essential component in the advancement of chemical synthesis methodologies.