5-fluoro-2-(trifluoromethyl)phenol


Chemical Name: 5-fluoro-2-(trifluoromethyl)phenol
CAS Number: 243459-91-8
Product Number: AG003MQO(AGN-PC-0KKWEV)
Synonyms:
MDL No: MFCD00236302
Molecular Formula: C7H4F4O
Molecular Weight: 180.0997

Identification/Properties


Properties
MP:
48-52℃
Storage:
Room Temperature;
Form:
Liquid
Solubility:
Sparingly Soluble (0.40 g/L) (25°C).
Computed Properties
Molecular Weight:
180.102g/mol
XLogP3:
2.6
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
5
Rotatable Bond Count:
0
Exact Mass:
180.02g/mol
Monoisotopic Mass:
180.02g/mol
Topological Polar Surface Area:
20.2A^2
Heavy Atom Count:
12
Formal Charge:
0
Complexity:
156
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#:
3261
Hazard Statements:
H302-H314-H318
Precautionary Statements:
P280-P301+P312-P303+P361+P353-P304+P340-P305+P351+P338-P310
Class:
8
Packing Group:

NMR Spectrum


Other Analytical Data


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Chemical Structure



5-Fluoro-2-(trifluoromethyl)phenol is a versatile compound in chemical synthesis, commonly utilized as a key building block in the development of pharmaceuticals, agrochemicals, and specialty materials. With its unique molecular structure, this compound offers a valuable platform for the creation of novel chemical entities with diverse applications. In organic synthesis, 5-Fluoro-2-(trifluoromethyl)phenol serves as a valuable precursor for the introduction of fluorine-containing functional groups, a common strategy used to enhance the bioactivity and metabolic stability of organic molecules. Its trifluoromethyl substituent imparts significant lipophilicity and electron-withdrawing properties, making it a valuable tool for fine-tuning the physicochemical properties of target compounds. Additionally, the fluoro group can participate in various synthetic transformations, such as nucleophilic substitution, transition metal-catalyzed coupling reactions, and aromatic functionalization, enabling the efficient construction of complex molecular structures. Overall, the strategic incorporation of 5-Fluoro-2-(trifluoromethyl)phenol in chemical synthesis enables the generation of diverse compounds with enhanced potency, selectivity, and bioavailability for a wide range of applications.