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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-Bromo-5-(trifluoromethoxy)benzonitrile

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Chemical Name: 3-Bromo-5-(trifluoromethoxy)benzonitrile
CAS Number: 914635-52-2
Product Number: AG00H08L(AGN-PC-0WAOPQ)
Synonyms:
MDL No: MFCD08458074
Molecular Formula:
Molecular Weight:

Identification/Properties

Computed Properties
Molecular Weight:
266.017g/mol
XLogP3:
3.5
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
5
Rotatable Bond Count:
1
Exact Mass:
264.935g/mol
Monoisotopic Mass:
264.935g/mol
Topological Polar Surface Area:
33A^2
Heavy Atom Count:
14
Formal Charge:
0
Complexity:
247
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:
Danger
UN#:
2811
Hazard Statements:
H302-H311-H315-H319-H332
Precautionary Statements:
P280-P305+P351+P338-P309-P310
Class:
6.1
Packing Group:
Ⅲ

NMR Spectrum

Other Analytical Data

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Chemical Structure


3-Bromo-5-(trifluoromethoxy)benzonitrile is a versatile chemical compound used in a variety of chemical synthesis applications. As a phenyl bromide derivative, it serves as a valuable building block in the creation of pharmaceuticals, agrochemicals, and advanced materials. Its unique trifluoromethoxy moiety enhances the compound's reactivity and allows for precise manipulation in synthetic pathways. This compound is particularly prized for its role in the construction of complex molecular structures, as well as in medicinal chemistry where its derivatives exhibit potent biological activities. In organic synthesis, 3-Bromo-5-(trifluoromethoxy)benzonitrile acts as a key intermediate, enabling the formation of diverse chemical compounds with tailored properties and functions. Its application extends to the development of innovative materials and the synthesis of specialty chemicals, making it a valuable asset in the hands of chemists and researchers aiming to push the boundaries of molecular design.