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

CAS: 51788-77-3 Cat. No.: T122003 分子式: C₈H₅F₃O 分子量: 174.12 EC番号: 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

同義語

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

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• パブケム・シド: 488193712
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488193712
• カノニカル・スマイル: 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
• 異性体SMILES: CC(=O)C1=C(C=C(C=C1F)F)F
• PubChem CID: 2776906
• 分子量: 174.12
• Reaxy-Rn: 2259136

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Slightly soluble in water.
• 屈折率: 1.473
• 引火点（°C）: 62 °C
• 沸点（°C）: 190°C
• 分子量: 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

参考文献

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]

よくある質問

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.