4′-Benzyloxy-3′-fluoroacetophenone - ≥97% , CAS No.81227-99-8

CAS: 81227-99-8 Cat. No.: B333910 Fórmula: C₁₅H₁₃FO₂ Peso molecular: 244.27

GRADE & PURITY ≥97%

Synonyms

DTXSID20382517 | 1-(3-fluoro-4-phenylmethoxyphenyl)ethanone | AKOS000221434 | J-503200 | 3X-0863 | SCHEMBL4747320 | 1-(4-(Benzyloxy)-3-fluorophenyl)ethanone | 4'-Benzyloxy-3'-fluoroacetophenone | 1-[4-(Benzyloxy)-3-fluorophenyl]-1-ethanone | 1-(4-benzylox

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID20382517 | 1-(3-fluoro-4-phenylmethoxyphenyl)ethanone | AKOS000221434 | J-503200 | 3X-0863 | SCHEMBL4747320 | 1-(4-(Benzyloxy)-3-fluorophenyl)ethanone | 4'-Benzyloxy-3'-fluoroacetophenone | 1-[4-(Benzyloxy)-3-fluorophenyl]-1-ethanone | 1-(4-benzylox

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

504762116

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762116

Sonrisas canónicas

CC(=O)C1=CC(=C(C=C1)OCC2=CC=CC=C2)F

IUPAC Name

1-(3-fluoro-4-phenylmethoxyphenyl)ethanone

InChIKey

YLVZBSLWHNSLNP-UHFFFAOYSA-N

INCHI

1S/C15H13FO2/c1-11(17)13-7-8-15(14(16)9-13)18-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3

Isómeros SMILES

CC(=O)C1=CC(=C(C=C1)OCC2=CC=CC=C2)F

Peso molecular

244.27

Reaxy-Rn

5532223

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5532223&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Phenoxy compounds Phenol ethers Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Alkyl aryl ethers Aryl fluorides Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Phenoxy compound - Aryl alkyl ketone - Benzoyl - Phenol ether - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Ether - Hydrocarbon derivative - Organic oxide - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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): 82-85°
• Peso molecular: 244.260 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 244.09 Da
• Monoisotopic Mass: 244.09 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 274.000
• 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