1-(2,4-Dichlorophenyl)-2-hydroxyethan-1-one , CAS No.137958-96-4

CAS: 137958-96-4 Cat. No.: D1353212 Fórmula: C₈H₆Cl₂O₂ Peso molecular: 205.03

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

Sorrisos canónicos

C1=CC(=C(C=C1Cl)Cl)C(=O)CO

IUPAC Name

1-(2,4-dichlorophenyl)-2-hydroxyethanone

InChIKey

QDLQMALYLVMPTR-UHFFFAOYSA-N

INCHI

1S/C8H6Cl2O2/c9-5-1-2-6(7(10)3-5)8(12)4-11/h1-3,11H,4H2

Peso molecular

205.03

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: Dichlorobenzenes Benzoyl derivatives Aryl alkyl ketones Aryl chlorides Vinylogous halides Alpha-hydroxy ketones Primary alcohols Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - 1,3-dichlorobenzene - Aryl alkyl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous halide - Alpha-hydroxy ketone - Hydrocarbon derivative - Organic oxide - Alcohol - Organohalogen compound - Organochloride - Primary alcohol - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 205.030 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 203.974 Da
• Monoisotopic Mass: 203.974 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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

Perguntas frequentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 137958-96-4, the molecular formula is C8H6Cl2O2, and the molecular weight is 205.03 g/mol. InChIKey QDLQMALYLVMPTR-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.