3-(3-Chlorophenyl)-4'-methoxypropiophenone , CAS No.898762-26-0

CAS: 898762-26-0 Cat. No.: C942839 Summenformel: C₁₆H₁₅ClO₂ Molekulargewicht: 274.74 PubChem CID: 24726022

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: COC1=CC=C(C=C1)C(=O)CCC2=CC(=CC=C2)Cl
• IUPAC Name: 3-(3-chlorophenyl)-1-(4-methoxyphenyl)propan-1-one
• InChIKey: STRUNZJWUWZXEI-UHFFFAOYSA-N
• INCHI: 1S/C16H15ClO2/c1-19-15-8-6-13(7-9-15)16(18)10-5-12-3-2-4-14(17)11-12/h2-4,6-9,11H,5,10H2,1H3
• Isomere SMILES: COC1=CC=C(C=C1)C(=O)CCC2=CC(=CC=C2)Cl
• PubChem CID: 24726022
• Molekulargewicht: 274.74

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 Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Aryl ketone - Aryl alkyl ketone - Methoxybenzene - Halobenzene - Chlorobenzene - Alkyl aryl ether - Aryl chloride - Benzenoid - Aryl halide - Monocyclic benzene moiety - Ketone - Ether - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - 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

• Molekulargewicht: 274.740 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 274.076 Da
• Monoisotopic Mass: 274.076 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 284.000
• 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

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

The CAS Number is 898762-26-0, the molecular formula is C16H15ClO2, and the molecular weight is 274.74 g/mol. InChIKey STRUNZJWUWZXEI-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.