2-Chloro-4-fluorochalcone - ≥98% , CAS No.286932-31-8

CAS: 286932-31-8 Cat. No.: C1284683 Summenformel: C₁₅H₁₀ClFO Molekulargewicht: 260.69 PubChem CID: 5709063

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

C1=CC=C(C=C1)C(=O)C=CC2=C(C=C(C=C2)F)Cl

IUPAC Name

(E)-3-(2-chloro-4-fluorophenyl)-1-phenylprop-2-en-1-one

InChIKey

RCHUBHMASRWXJB-VQHVLOKHSA-N

INCHI

1S/C15H10ClFO/c16-14-10-13(17)8-6-11(14)7-9-15(18)12-4-2-1-3-5-12/h1-10H/b9-7+

Isomere SMILES

C1=CC=C(C=C1)C(=O)/C=C/C2=C(C=C(C=C2)F)Cl

PubChem CID

5709063

Molekulargewicht

260.69

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 Styrenes Benzoyl derivatives Aryl ketones Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Enones Acryloyl compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retrochalcone - Cinnamic acid or derivatives - Benzoyl - Styrene - Aryl ketone - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Enone - Acryloyl-group - Alpha,beta-unsaturated ketone - Ketone - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organofluoride - Organooxygen compound - 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

• Molekulargewicht: 260.690 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 260.04 Da
• Monoisotopic Mass: 260.04 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 310.000
• 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