2',4',6'-Trifluoroacetophenone - ≥98% , CAS No.51788-77-3

CAS: 51788-77-3 Cat. No.: T122003 Fórmula: C₈H₅F₃O Peso molecular: 174.12 Número EC: 642-711-4 PubChem CID: 2776906

GRADE & PURITY ≥98%

Synonyms

FT-0609858 | A7622 | 1-(2,4,6-trifluorophenyl)ethan-1-one | AM62017 | AC-3627 | GS-6112 | SCHEMBL8583 | T2733 | MFCD00061194 | FFJSZHCBWFPSJI-UHFFFAOYSA-N | SY050316 | Ethanone, 1-(2,4,6-trifluorophenyl)- | 2 inverted exclamation mark ,4 inverted exclamat

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

FT-0609858 | A7622 | 1-(2,4,6-trifluorophenyl)ethan-1-one | AM62017 | AC-3627 | GS-6112 | SCHEMBL8583 | T2733 | MFCD00061194 | FFJSZHCBWFPSJI-UHFFFAOYSA-N | SY050316 | Ethanone, 1-(2,4,6-trifluorophenyl)- | 2 inverted exclamation mark ,4 inverted exclamat

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488193712
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193712
• Sonrisas canónicas: CC(=O)C1=C(C=C(C=C1F)F)F
• IUPAC Name: 1-(2,4,6-trifluorophenyl)ethanone
• InChIKey: FFJSZHCBWFPSJI-UHFFFAOYSA-N
• INCHI: 1S/C8H5F3O/c1-4(12)8-6(10)2-5(9)3-7(8)11/h2-3H,1H3
• Isómeros SMILES: CC(=O)C1=C(C=C(C=C1F)F)F
• PubChem CID: 2776906
• Peso molecular: 174.12
• Reaxy-Rn: 2259136

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Aryl fluorides Vinylogous halides Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Benzoyl - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Vinylogous halide - Organofluoride - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Slightly soluble in water.
• Índice de refracción: 1.473
• Punto de inflamación (°C): 62 °C
• Punto de ebullición (°C): 190°C
• Peso molecular: 174.120 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 174.029 Da
• Monoisotopic Mass: 174.029 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 171.000
• 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

Referencias

1. Donghui Zhang, Qiaohong Lin, Tian Xia, Jing Zhao, Wenpeng Zhang, Zheng Ouyang, Yu Xia.  (2022)  LipidOA: A Machine-Learning and Prior-Knowledge-Based Tool for Structural Annotation of Glycerophospholipids.  ANALYTICAL CHEMISTRY,      [PMID:36412261] [10.1021/acs.analchem.2c03505]

2. Wang Yichun, Xia Yu.  (2024)  Deep profiling of plasmalogens by coupling the Paternò–Büchi derivatization with tandem mass spectrometry.  ANALYTICAL AND BIOANALYTICAL CHEMISTRY,  416  (19): (4397-4407).  [PMID:38861160] [10.1007/s00216-024-05376-9]

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). 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 are the CAS number, molecular formula and molecular weight?

The CAS Number is 51788-77-3, the molecular formula is C8H5F3O, and the molecular weight is 174.12 g/mol. InChIKey FFJSZHCBWFPSJI-UHFFFAOYSA-N.

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.