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

CAS: 19547-00-3 Cat. No.: A471960 Formule: C₈D₈O Poids moléculaire: 128.2 Numéro CE: 687-226-9

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

MFCD00064447 | 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)- | D98272 | Acetophenone-d8 | Acetophenone-d8, 98 atom % D | 1-[(2,3,4,5,6-?H?)phenyl](?H?)ethan-1-one | DTXSID20369262 | AKOS015903116

Storage

Store at 2-8°C

Shipped In

Wet ice

Vue d’ensemble

Application：

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

Specifications

Synonymes

MFCD00064447 | 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)- | D98272 | Acetophenone-d8 | Acetophenone-d8, 98 atom % D | 1-[(2,3,4,5,6-?H?)phenyl](?H?)ethan-1-one | DTXSID20369262 | AKOS015903116

Spécifications et pureté

≥98 atom% D,≥98%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98 atom% D,≥98%

Noms et identifiants

• Pubchem Sid: 504760930
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760930
• Sourires canoniques: 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
• Isomères SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)C([2H])([2H])[2H])[2H])[2H]
• CAS alternatif: 98-86-2（unlabelled）
• Poids moléculaire: 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
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Solubilité: Chloroform (Slightly), Methanol (Slightly)
• Sensibilité: Hygroscopic
• Indice de réfraction: 1.5322 (lit.)
• Point d'ébullition (°C): 202 °C (lit.)
• Point de fusion (°C): 19-20 °C (lit.)
• Poids moléculaire: 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