4'-Chloro-3-Phenylpropiophenone - ≥97% , CAS No.5739-37-7

CAS: 5739-37-7 Cat. No.: C696789 Summenformel: C₁₅H₁₃ClO Molekulargewicht: 244.71 PubChem CID: 247344

GRADE & PURITY ≥97%

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature,Argon charged

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 528759358
• Kanonisches Lächeln: C1=CC=C(C=C1)CCC(=O)C2=CC=C(C=C2)Cl
• IUPAC Name: 1-(4-chlorophenyl)-3-phenylpropan-1-one
• InChIKey: GQNOPFDKLUGQEC-UHFFFAOYSA-N
• INCHI: 1S/C15H13ClO/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2
• Isomere SMILES: C1=CC=C(C=C1)CCC(=O)C2=CC=C(C=C2)Cl
• PubChem CID: 247344
• Molekulargewicht: 244.71

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retro-dihydrochalcones
• Alternative Parents: Alkyl-phenylketones Butyrophenones Benzoyl derivatives Aryl alkyl ketones Chlorobenzenes Aryl chlorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - Benzoyl - Aryl ketone - Aryl alkyl ketone - Halobenzene - Chlorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl chloride - Aryl halide - Ketone - Organic oxide - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Moisture sensitive
• Molekulargewicht: 244.710 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 244.065 Da
• Monoisotopic Mass: 244.065 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 237.000
• 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