2,2,2-Trifluoro-4'-methylacetophenone - ≥97%(GC) , CAS No.394-59-2

CAS: 394-59-2 Cat. No.: T162002 Formula: C₉H₇F₃O Molecular Weight: 188.15 Beilstein Registry Number: 7(4)704 EC Number: 639-323-2 PubChem CID: 136237

GRADE & PURITY ≥97%(GC)

Synonyms

(trifluoromethyl)-p-tolyl ketone | 2,2,2-trifluoro-1-(4-methylphenyl)ethan-1-one | Ethanone, 2,2,2-trifluoro-1-(4-methylphenyl)- | EINECS 200-522-0 | HSDB 2026 | DTXSID00192590 | 4-(Trifluoroacetyl)toluene | 2,2,2-trifluoro-1-(4-methylphenyl)ethanone | 2,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(trifluoromethyl)-p-tolyl ketone | 2,2,2-trifluoro-1-(4-methylphenyl)ethan-1-one | Ethanone, 2,2,2-trifluoro-1-(4-methylphenyl)- | EINECS 200-522-0 | HSDB 2026 | DTXSID00192590 | 4-(Trifluoroacetyl)toluene | 2,2,2-trifluoro-1-(4-methylphenyl)ethanone | 2,

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

Pubchem Sid

488187851

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488187851

Canonical Smiles

CC1=CC=C(C=C1)C(=O)C(F)(F)F

IUPAC Name

2,2,2-trifluoro-1-(4-methylphenyl)ethanone

InChIKey

DYILUJUELMWXAL-UHFFFAOYSA-N

INCHI

1S/C9H7F3O/c1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5H,1H3

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)C(F)(F)F

PubChem CID

136237

Molecular Weight

188.15

Beilstein

7(4)704

Reaxy-Rn

1870406

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoyl derivatives Aryl alkyl ketones Toluenes Alpha-haloketones Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Aryl alkyl ketone - Benzoyl - Toluene - Benzenoid - Monocyclic benzene moiety - Alpha-haloketone - Organic oxide - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• External Descriptors: Not available

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

Chemical and Physical Properties

• Refractive Index: 1.47
• Molecular Weight: 188.150 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 188.045 Da
• Monoisotopic Mass: 188.045 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 190.000
• 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

Frequently Asked Questions

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 394-59-2, the molecular formula is C9H7F3O, and the molecular weight is 188.15 g/mol. InChIKey DYILUJUELMWXAL-UHFFFAOYSA-N.

What is the purity of this product, and how is it determined?

This product is supplied at ≥97% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.