2',6'-Dichloro-3-phenylpropiophenone , CAS No.898788-99-3

CAS: 898788-99-3 Cat. No.: D1232016 分子式: C₁₅H₁₂Cl₂O 分子量: 279.16 PubChem CID: 24725606

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: C1=CC=C(C=C1)CCC(=O)C2=C(C=CC=C2Cl)Cl
• IUPAC Name: 1-(2,6-dichlorophenyl)-3-phenylpropan-1-one
• InChIKey: LDYWKNYRHAYWKQ-UHFFFAOYSA-N
• INCHI: 1S/C15H12Cl2O/c16-12-7-4-8-13(17)15(12)14(18)10-9-11-5-2-1-3-6-11/h1-8H,9-10H2
• 異性体SMILES: C1=CC=C(C=C1)CCC(=O)C2=C(C=CC=C2Cl)Cl
• PubChem CID: 24725606
• 分子量: 279.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retro-dihydrochalcones
• Alternative Parents: Alkyl-phenylketones Butyrophenones Dichlorobenzenes Benzoyl derivatives Aryl alkyl ketones Aryl chlorides Vinylogous halides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - Benzoyl - 1,3-dichlorobenzene - Aryl ketone - Aryl alkyl ketone - Halobenzene - Chlorobenzene - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Vinylogous halide - Ketone - Organic oxide - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• 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

化学的性質と物理的性質

• 分子量: 279.200 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 278.027 Da
• Monoisotopic Mass: 278.027 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 264.000
• 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

よくある質問

How should this product be stored?

Store at room temperature.

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

The CAS Number is 898788-99-3, the molecular formula is C15H12Cl2O, and the molecular weight is 279.16 g/mol. InChIKey LDYWKNYRHAYWKQ-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.