4-(Trifluoromethyl)phenol - ≥97% , CAS No.402-45-9

CAS: 402-45-9 Cat. No.: T106656 Molecular Weight: 162.11 Beilstein Registry Number: 1637019 EC Number: 206-945-7 PubChem CID: 67874

GRADE & PURITY ≥97%

Synonyms

.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-4-CRESOL | 4-Trifluoromethylphenol | 4-trifluoromethyl-phenol | AC-2562 | NSC88303 | NSC-88303 | 4-Hydroxybenzotrifluoride | 4-hydroxybenzotri-fluoride | AS-8193 | BP-12755 | EINECS 206-945-7 | MLPXZYNPCSAQFS-UHFFFAOYSA-N

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

4-(Trifluoromethyl)phenol molecule, bound at the active site of H61T (His-61→Thr) mutant, shows strong density.
4-(Trifluoromethyl)phenol (4-hydroxybenzotrifluoride) was used in the synthesis of diaryl ether

Specifications

Synonyms

.ALPHA., .ALPHA., .ALPHA.-TRIFLUORO-4-CRESOL | 4-Trifluoromethylphenol | 4-trifluoromethyl-phenol | AC-2562 | NSC88303 | NSC-88303 | 4-Hydroxybenzotrifluoride | 4-hydroxybenzotri-fluoride | AS-8193 | BP-12755 | EINECS 206-945-7 | MLPXZYNPCSAQFS-UHFFFAOYSA-N

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(F)(F)F)O
• IUPAC Name: 4-(trifluoromethyl)phenol
• InChIKey: BAYGVMXZJBFEMB-UHFFFAOYSA-N
• INCHI: 1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H
• Isomeric SMILES: C1=CC(=CC=C1C(F)(F)F)O
• WGK Germany: 3
• PubChem CID: 67874
• Molecular Weight: 162.11
• Beilstein: 1637019
• Reaxy-Rn: 1637019

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• External Descriptors: phenols - (trifluoromethyl)benzenes

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

MIA PaCa-2 (5949 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Soluble in Methanol
• Sensitivity: Heat and moisture sensitive
• Flash Point(°F): 183.2 °F
• Flash Point(°C): 84℃
• Boil Point(°C): 71.5-72°C
• Melt Point(°C): 46°C
• Molecular Weight: 162.110 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 162.029 Da
• Monoisotopic Mass: 162.029 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 124.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Chun-rong Zhu, Jia-ping Xie, Hong-rong Mou, Zhen-jie Huang, Qian Tang, Cheng-bin Gong, Xiang-kai Fu.  (2019)  Dual-colored 4,4′,4′′,4′′′-(cyclobutane-1,2,3,4-tetrayl)-tetrabenzoate electrochromic materials with large optical contrast and coloration efficiency.  NEW JOURNAL OF CHEMISTRY,  43  (34): (13654-13661).  [PMID:] [10.1039/C9NJ03352A]

2. Changwen Hu, Zhenhao Yao, Wenqian Zhao, Kan Zhang.  (2024)  Synthesis, Characterization, and Structure–Property Investigations of Benzoxazine Resins with Low Surface Free Energy.  MACROMOLECULAR CHEMISTRY AND PHYSICS,      [PMID:] [10.1002/macp.202400152]

3. Zhen-jie Huang, Hong-rong Mou, Jia-ping Xie, Feng Li, Cheng-Bin Gong, Qian Tang, Xiang-Kai Fu.  (2019)  AIE-active electrochromic materials based on tetraphenylethylene cored benzoates with high optical contrast and coloration efficiency.  SOLAR ENERGY MATERIALS AND SOLAR CELLS,      [PMID:] [10.1016/j.solmat.2019.110293]