2,2,2-Trifluoro-3'-nitroacetophenone - ≥98% , CAS No.657-15-8

CAS: 657-15-8 Cat. No.: T405034 分子式: C₈H₄F₃NO₃ 分子量: 219.12 EC番号: 211-516-2 PubChem CID: 69566

グレード＆純度 ≥98%

Synonyms

2,2,2-trifluoro-1-(3-nitrophenyl)ethanone | 2,2,2-trifluoro-1-(3-nitro-phenyl)ethanone | 2,2,2-trifluoro-1-(3-nitrophenyl)-ethanone | FT-0707798 | BK5Z3VYK6L | EN300-59161 | Ethanone, 2,2,2-trifluoro-1-(3-nitrophenyl)- | SS-4545 | DTXSID00215915 | 2,2,2-T

Storage

Room temperature

仕様

同義語

2,2,2-trifluoro-1-(3-nitrophenyl)ethanone | 2,2,2-trifluoro-1-(3-nitro-phenyl)ethanone | 2,2,2-trifluoro-1-(3-nitrophenyl)-ethanone | FT-0707798 | BK5Z3VYK6L | EN300-59161 | Ethanone, 2,2,2-trifluoro-1-(3-nitrophenyl)- | SS-4545 | DTXSID00215915 | 2,2,2-T

仕様と純度

≥98%

保管条件

Room temperature

純度

≥98%

名前と識別子

パブケム・シド

488184358

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488184358

カノニカル・スマイル

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C(F)(F)F

IUPAC Name

2,2,2-trifluoro-1-(3-nitrophenyl)ethanone

InChIKey

QADCNGZPRUSTJL-UHFFFAOYSA-N

INCHI

1S/C8H4F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4H

異性体SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C(F)(F)F

PubChem CID

69566

分子量

219.12

Reaxy-Rn

1881677

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: Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Aryl alkyl ketones Alpha-haloketones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - Alpha-haloketone - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Alkyl halide - 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: Soluble in Methanol
• 沸点（°C）: 113 °C/12 mmHg
• 融点（°C）: 56 °C
• 分子量: 219.120 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 219.014 Da
• Monoisotopic Mass: 219.014 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 271.000
• 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

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.

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

The CAS Number is 657-15-8, the molecular formula is C8H4F3NO3, and the molecular weight is 219.12 g/mol. InChIKey QADCNGZPRUSTJL-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.