Acetophenone-β,β,β-d₃ - ≥98 atom% D,≥99% , CAS No.17537-31-4

CAS: 17537-31-4 Cat. No.: A474131 Peso molecular: 123.17 Número EC: 687-233-7

GRADE & PURITY ≥98 atom% D,≥99%

Synonyms

Aceto-d3 phenone | 1-phenyl(?H?)ethan-1-one | Acetophenone-beta,beta,beta-d3 | Acetophenone-beta,beta,beta-d3, 99 atom % D | Acetophenone- beta , beta , beta -d3 | D98465 | SCHEMBL17749903 | trideuteroacetophenone | HY-Y0989S4 | J-011109 | DTXSID70169976

Storage

Room temperature,Argon charged

Specifications

Sinónimos

Aceto-d3 phenone | 1-phenyl(?H?)ethan-1-one | Acetophenone-beta, beta, beta-d3 | Acetophenone-beta, beta, beta-d3, 99 atom % D | Acetophenone- beta , beta , beta -d3 | D98465 | SCHEMBL17749903 | trideuteroacetophenone | HY-Y0989S4 | J-011109 | DTXSID70169976

Especificaciones y pureza

≥98 atom% D, ≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Pureza

≥98 atom% D, ≥99%

Nombres e identificadores

• Pubchem Sid: 504757202
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757202
• Sonrisas canónicas: CC(=O)C1=CC=CC=C1
• IUPAC Name: 2,2,2-trideuterio-1-phenylethanone
• InChIKey: KWOLFJPFCHCOCG-FIBGUPNXSA-N
• INCHI: 1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3/i1D3
• Isómeros SMILES: [2H]C([2H])([2H])C(=O)C1=CC=CC=C1
• Peso molecular: 123.17
• 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

• Sensibilidad: Hygroscopic
• Punto de ebullición (°C): 202° C (lit.)
• Punto de fusión (°C): 19-20° C (lit.)
• Peso molecular: 123.170 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 123.076 Da
• Monoisotopic Mass: 123.076 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 101.000
• Isotope Atom Count: 3
• 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