2,4-Dimethoxy-4'-fluorochalcone - ≥98% , CAS No.336101-27-0

CAS: 336101-27-0 Cat. No.: D1005233 Summenformel: C₁₇H₁₅FO₃ Molekulargewicht: 286.3 PubChem CID: 5346331

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: COC1=CC(=C(C=C1)C=CC(=O)C2=CC=C(C=C2)F)OC
• IUPAC Name: (E)-3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
• InChIKey: BZMXLKULLDWQBK-UXBLZVDNSA-N
• INCHI: 1S/C17H15FO3/c1-20-15-9-5-13(17(11-15)21-2)6-10-16(19)12-3-7-14(18)8-4-12/h3-11H,1-2H3/b10-6+
• Isomere SMILES: COC1=CC(=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)F)OC
• PubChem CID: 5346331
• Molekulargewicht: 286.3

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: Retrochalcones
• Alternative Parents: Cinnamic acids and derivatives Dimethoxybenzenes Styrenes Phenoxy compounds Benzoyl derivatives Aryl ketones Anisoles Fluorobenzenes Alkyl aryl ethers Aryl fluorides Enones Acryloyl compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retrochalcone - Cinnamic acid or derivatives - Dimethoxybenzene - M-dimethoxybenzene - Phenoxy compound - Benzoyl - Phenol ether - Styrene - Aryl ketone - Anisole - Methoxybenzene - Alkyl aryl ether - Halobenzene - Fluorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Acryloyl-group - Alpha,beta-unsaturated ketone - Enone - Ketone - Ether - Organohalogen compound - Organofluoride - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones 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

• Schmelzpunkt (°C): 118-120
• Molekulargewicht: 286.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 286.101 Da
• Monoisotopic Mass: 286.101 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 361.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 336101-27-0, the molecular formula is C17H15FO3, and the molecular weight is 286.3 g/mol. InChIKey BZMXLKULLDWQBK-UXBLZVDNSA-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.