4-Fluorophenylacetone - ≥95% , CAS No.459-03-0

CAS: 459-03-0 Cat. No.: F1507798 Formula: FC₆H₄CH₂COCH₃ Molecular Weight: 152.17 Beilstein Registry Number: 1936697 EC Number: 207-284-7

GRADE & PURITY ≥95%

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)CC1=CC=C(C=C1)F
• IUPAC Name: 1-(4-fluorophenyl)propan-2-one
• InChIKey: ZUEKIIWSVFBTCM-UHFFFAOYSA-N
• INCHI: 1S/C9H9FO/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3
• Isomeric SMILES: CC(=O)CC1=CC=C(C=C1)F
• WGK Germany: 3
• Molecular Weight: 152.17
• Beilstein: 1936697
• Reaxy-Rn: 1936697
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1936697&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Fluorobenzenes Aryl fluorides Ketones Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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

Chemical and Physical Properties

• Solubility: Not miscible or difficult to mix with water
• Sensitivity: Air sensitive
• Refractive Index: 1.4958
• Flash Point(°F): 195.8 °F
• Flash Point(°C): 91 °C
• Boil Point(°C): 130 °C/30 mmHg
• Molecular Weight: 152.160 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 152.064 Da
• Monoisotopic Mass: 152.064 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 136.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1