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

CAS: 657-15-8 Cat. No.: T405034 Fórmula: C₈H₄F₃NO₃ Peso molecular: 219.12 Número EC: 211-516-2 PubChem CID: 69566

CALIDAD & PUREZA ≥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

Especificaciones

Sinónimos

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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488184358

Pubchem Sid Url

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

Sonrisas canónicas

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

Isómeros SMILES

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

PubChem CID

69566

Peso molecular

219.12

Reaxy-Rn

1881677

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: 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
• 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: Soluble in Methanol
• Punto de ebullición (°C): 113 °C/12 mmHg
• Punto de fusión (°C): 56 °C
• Peso molecular: 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

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.

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.