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1,1,1-Trifluoro-4-(4-hydroxyphenyl)butan-2-one is a chemical compound characterized by the molecular formula C10H9F3O2. It is a ketone derivative featuring a trifluoromethyl group and a hydroxyphenyl group attached to a butanone backbone. 1,1,1-trifluoro-4-(4-hydroxyphenyl)butan-2-one is recognized for its role in organic synthesis and pharmaceutical research, where it serves as a versatile building block for the creation of various pharmaceuticals and fine chemicals.

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  • 117896-99-8 Structure
  • Basic information

    1. Product Name: 1,1,1-trifluoro-4-(4-hydroxyphenyl)butan-2-one
    2. Synonyms: 1,1,1-trifluoro-4-(4-hydroxyphenyl)butan-2-one
    3. CAS NO:117896-99-8
    4. Molecular Formula: C10H9F3O2
    5. Molecular Weight: 218.17
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 117896-99-8.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 272.5°Cat760mmHg
    3. Flash Point: 118.6°C
    4. Appearance: /
    5. Density: 1.304g/cm3
    6. Vapor Pressure: 0.00364mmHg at 25°C
    7. Refractive Index: 1.479
    8. Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
    9. Solubility: N/A
    10. PKA: 9.85±0.15(Predicted)
    11. CAS DataBase Reference: 1,1,1-trifluoro-4-(4-hydroxyphenyl)butan-2-one(CAS DataBase Reference)
    12. NIST Chemistry Reference: 1,1,1-trifluoro-4-(4-hydroxyphenyl)butan-2-one(117896-99-8)
    13. EPA Substance Registry System: 1,1,1-trifluoro-4-(4-hydroxyphenyl)butan-2-one(117896-99-8)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 117896-99-8(Hazardous Substances Data)

117896-99-8 Usage

Uses

Used in Pharmaceutical Research and Development:
1,1,1-Trifluoro-4-(4-hydroxyphenyl)butan-2-one is utilized as a key intermediate in the synthesis of pharmaceuticals, contributing to the development of drugs intended for the treatment of a wide range of diseases. Its unique structural features make it a valuable component in medicinal chemistry for enhancing the properties of new drug candidates.
Used in Organic Synthesis:
In the realm of organic synthesis, 1,1,1-trifluoro-4-(4-hydroxyphenyl)butan-2-one is employed as a reagent, facilitating the formation of new carbon-carbon and carbon-heteroatom bonds. This capability is crucial for the advancement of complex organic molecules and contributes to the innovation of novel chemical entities.
Used in Chemical Reactions:
1,1,1-Trifluoro-4-(4-hydroxyphenyl)butan-2-one is also used as a reagent in various chemical reactions, where its trifluoromethyl and hydroxyphenyl groups can participate in a multitude of chemical transformations, thereby expanding the scope of synthetic methodologies available to chemists.
Used in Fine Chemicals Production:
1,1,1-trifluoro-4-(4-hydroxyphenyl)butan-2-one finds application in the production of fine chemicals, which are high-purity chemicals used in various industries, including pharmaceuticals, agriculture, and materials science. Its presence in these products is essential for achieving the desired quality and performance.

Check Digit Verification of cas no

The CAS Registry Mumber 117896-99-8 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,1,7,8,9 and 6 respectively; the second part has 2 digits, 9 and 9 respectively.
Calculate Digit Verification of CAS Registry Number 117896-99:
(8*1)+(7*1)+(6*7)+(5*8)+(4*9)+(3*6)+(2*9)+(1*9)=178
178 % 10 = 8
So 117896-99-8 is a valid CAS Registry Number.
InChI:InChI=1/C10H9F3O2/c11-10(12,13)9(15)6-3-7-1-4-8(14)5-2-7/h1-2,4-5,14H,3,6H2

117896-99-8SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 15, 2017

Revision Date: Aug 15, 2017

1.Identification

1.1 GHS Product identifier

Product name 1,1,1-trifluoro-4-(4-hydroxyphenyl)butan-2-one

1.2 Other means of identification

Product number -
Other names OH-Tpb

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:117896-99-8 SDS

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Regioselective intramolecular oxidation of phenols and anisoles by dioxiranes generated in situ

Yang, Dan,Wong, Man-Kin,Yan, Zheng

, p. 4179 - 4184 (2007/10/03)

A novel method for regioselective oxidation of phenols and anisoles has been developed in which dioxiranes, generated in situ from ketones and Ozone, oxidize phenol derivatives in an intramolecular fashion. A series of ketones with electron-withdrawing groups, such as CF3, COOMe, and CH2Cl, were attached to phenols, anisoles, or aryl rings via a C2 or C3 methylene linker. In a homogeneous solvent system of CH3CN and H2O, oxidation of phenol derivatives 1-10 afforded spiro 2-hydroxydienones in 24-55% yields regardless of the presence of other substituents (ortho Me, meta Me or Br) on the aryl ring and the length of the linker. Experimental evidences were provided to support the mechanism that involves a regioselective π bond epoxidation of aryl rings followed by epoxide rearrangement and hemiketal formation.

Fluoroketone enzyme inhibitors

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