Acetophenone-d₈ - ≥98 atom% D,≥98% , CAS No.19547-00-3

CAS: 19547-00-3 Cat. No.: A471960 Fórmula: C₈D₈O Peso molecular: 128.2 Número EC: 687-226-9

CALIDAD & PUREZA ≥98 atom% D,≥98%

Synonyms

2,2,2-trideuterio-1-(2,3,4,5,6-pentadeuteriophenyl)ethanone|Ethanone-2,2,2-d3,1-(phenyl-2,3,4,5,6-d5)-|Acetophenone-d8

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

Application：

Deuterium labelled form of acetophenone, a reagent used in the production of fragrances and resin polymers.

Especificaciones

Sinónimos

2,2,2-trideuterio-1-(2,3,4,5,6-pentadeuteriophenyl)ethanone | Ethanone-2,2,2-d3,1-(phenyl-2,3,4,5,6-d5)- | Acetophenone-d8

Especificaciones y pureza

≥98 atom% D,≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98 atom% D,≥98%

Nombres e identificadores

Pubchem Sid

504760930

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760930

Sonrisas canónicas

CC(=O)C1=CC=CC=C1

IUPAC Name

2,2,2-trideuterio-1-(2,3,4,5,6-pentadeuteriophenyl)ethanone

InChIKey

KWOLFJPFCHCOCG-JGUCLWPXSA-N

INCHI

1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3/i1D3,2D,3D,4D,5D,6D

Isómeros SMILES

[2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)C([2H])([2H])[2H])[2H])[2H]

CAS alternativo

98-86-2（unlabelled）

Peso molecular

128.2

Reaxy-Rn

605842

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605842&ln=

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 Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - 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: Chloroform (Slightly), Methanol (Slightly)
• Sensibilidad: Hygroscopic
• Índice de refracción: 1.5322 (lit.)
• Punto de ebullición (°C): 202 °C (lit.)
• Punto de fusión (°C): 19-20 °C (lit.)
• Peso molecular: 128.199 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 128.108 Da
• Monoisotopic Mass: 128.108 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 101.000
• Isotope Atom Count: 8
• 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