(3E)-4-(2-fluorophenyl)but-3-en-2-one - ≥97% , CAS No.2143-80-8

CAS: 2143-80-8 Cat. No.: E1352976 Peso molecular: 164.17 PubChem CID: 5463007

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)C=CC1=CC=CC=C1F
• IUPAC Name: (E)-4-(2-fluorophenyl)but-3-en-2-one
• InChIKey: ZUZCIZDIGXGYDS-VOTSOKGWSA-N
• INCHI: 1S/C10H9FO/c1-8(12)6-7-9-4-2-3-5-10(9)11/h2-7H,1H3/b7-6+
• Isómeros SMILES: CC(=O)/C=C/C1=CC=CC=C1F
• PubChem CID: 5463007
• Peso molecular: 164.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Cinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Cinnamic acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids and derivatives
• Alternative Parents: Styrenes Fluorobenzenes Aryl fluorides Enones Acryloyl compounds Ketones Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid or derivatives - Styrene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Acryloyl-group - Alpha,beta-unsaturated ketone - Enone - Ketone - Organohalogen compound - Organofluoride - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid.
• 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

• Peso molecular: 164.180 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 164.064 Da
• Monoisotopic Mass: 164.064 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 186.000
• 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