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

CAS: 2143-80-8 Cat. No.: E1352976 Formula: C₁₀H₉OF Peso molecolare: 164.17 PubChem CID: 5463007

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: 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+
• Isomeri SMILES: CC(=O)/C=C/C1=CC=CC=C1F
• PubChem CID: 5463007
• Peso molecolare: 164.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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