1-(3,5-Dichlorophenyl)propan-1-one - ≥97% , CAS No.92821-92-6

CAS: 92821-92-6 Cat. No.: D590745 Summenformel: C₉H₈Cl₂O Molekulargewicht: 203.06 EG-Nummer: 888-361-8

GRADE & PURITY ≥97%

Synonyms

DTXSID50659289 | AKOS022171466 | DS-5664 | SCHEMBL633305 | EN300-1236424 | A856384 | KFXWPKDEAPLDKF-UHFFFAOYSA-N | 1-Propanone, 1-(3,5-dichlorophenyl)- | 3',5'-Dichloropropiophenone | 3,5-Dichloropropiophenone | SB39994 | 1-(3,5-Dichloro-phenyl)-propan-1-

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyme

DTXSID50659289 | AKOS022171466 | DS-5664 | SCHEMBL633305 | EN300-1236424 | A856384 | KFXWPKDEAPLDKF-UHFFFAOYSA-N | 1-Propanone, 1-(3,5-dichlorophenyl)- | 3',5'-Dichloropropiophenone | 3,5-Dichloropropiophenone | SB39994 | 1-(3,5-Dichloro-phenyl)-propan-1-

Spezifikationen & Reinheit

≥97%

Storage

Room temperature,Desiccated

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 504770365
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770365
• Kanonisches Lächeln: CCC(=O)C1=CC(=CC(=C1)Cl)Cl
• IUPAC Name: 1-(3,5-dichlorophenyl)propan-1-one
• InChIKey: KFXWPKDEAPLDKF-UHFFFAOYSA-N
• INCHI: 1S/C9H8Cl2O/c1-2-9(12)6-3-7(10)5-8(11)4-6/h3-5H,2H2,1H3
• Isomere SMILES: CCC(=O)C1=CC(=CC(=C1)Cl)Cl
• Molekulargewicht: 203.06
• Reaxy-Rn: 9696065
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9696065&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpropanes Dichlorobenzenes Benzoyl derivatives Aryl alkyl ketones Aryl chlorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpropane - Benzoyl - 1,3-dichlorobenzene - Aryl alkyl ketone - Halobenzene - Chlorobenzene - Aryl chloride - Monocyclic benzene moiety - Benzenoid - Aryl halide - Organic oxide - Organochloride - Organohalogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 203.060 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 201.995 Da
• Monoisotopic Mass: 201.995 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 160.000
• 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