3-Nitro-4'-fluorochalcone - ≥95% , CAS No.28081-18-7

CAS: 28081-18-7 Cat. No.: N1005235 Peso molecular: 271.25 PubChem CID: 5702578

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)[N+](=O)[O-])C=CC(=O)C2=CC=C(C=C2)F
• IUPAC Name: (E)-1-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
• InChIKey: SJRIIEVLCFGBBR-RUDMXATFSA-N
• INCHI: 1S/C15H10FNO3/c16-13-7-5-12(6-8-13)15(18)9-4-11-2-1-3-14(10-11)17(19)20/h1-10H/b9-4+
• Isómeros SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C(=O)C2=CC=C(C=C2)F
• PubChem CID: 5702578
• Peso molecular: 271.25

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retrochalcones
• Alternative Parents: Nitrobenzenes Styrenes Aryl ketones Benzoyl derivatives Nitroaromatic compounds Fluorobenzenes Aryl fluorides Acryloyl compounds Enones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retrochalcone - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl ketone - Styrene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Organic nitro compound - Ketone - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Organooxygen compound - Organic nitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organofluoride - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 166-167
• Peso molecular: 271.240 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 271.064 Da
• Monoisotopic Mass: 271.064 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 383.000
• 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