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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)-

Benzonitrile, 4-(difluoromethoxy)-

FC(Oc1ccc(cc1)C#N)F Request for Quotation
Chemical Name: Benzonitrile, 4-(difluoromethoxy)-
CAS Number: 90446-25-6
Product Number: AG006DTJ(AGN-PC-0KK87L)
Synonyms:
MDL No: MFCD00085006
Molecular Formula: C8H5F2NO
Molecular Weight: 169.1282

Identification/Properties

Properties
MP:
40-42°C
BP:
244.6 °C at 760 mmHg
Storage:
Inert atmosphere;2-8℃;
Form:
Solid
Computed Properties
Molecular Weight:
169.131g/mol
XLogP3:
2.6
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
4
Rotatable Bond Count:
2
Exact Mass:
169.034g/mol
Monoisotopic Mass:
169.034g/mol
Topological Polar Surface Area:
33A^2
Heavy Atom Count:
12
Formal Charge:
0
Complexity:
179
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

NMR Spectrum

Other Analytical Data

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Chemical Structure


4-(Difluoromethoxy)benzonitrile is a versatile compound widely used in chemical synthesis. Due to its unique chemical structure, it serves as a valuable building block in the creation of various pharmaceuticals, agrochemicals, and materials. This compound is particularly prized for its ability to introduce difluoromethoxy (CF2OMe) functionality into target molecules, which can significantly enhance their biological or physical properties.In organic synthesis, 4-(Difluoromethoxy)benzonitrile can be utilized as a key intermediate in the preparation of complex molecules. Its reactivity allows for the selective introduction of the difluoromethoxy group at specific positions within a molecule, enabling chemists to tailor the properties of the final product. Additionally, the presence of the benzonitrile moiety in this compound offers further synthetic versatility, as it can participate in various cross-coupling reactions to form biaryl compounds or other functionalized derivatives.Moreover, the difluoromethoxy group in 4-(Difluoromethoxy)benzonitrile can act as a bioisostere for a methoxy group, potentially enhancing the metabolic stability or binding affinity of the resulting molecules. This property makes it a valuable tool in medicinal chemistry for the design and optimization of drug candidates. By incorporating this unique functional group into molecular scaffolds, researchers can explore new chemical space and develop innovative therapeutic agents with improved pharmacokinetic profiles.Overall, the strategic incorporation of 4-(Difluoromethoxy)benzonitrile in chemical synthesis enables the construction of diverse molecular architectures with enhanced properties, making it a valuable asset in the pursuit of novel compounds for a range of applications.