4’-Phenoxyacetophenone - ≥98% , CAS No.5031-78-7

CAS: 5031-78-7 Cat. No.: P136634 Molecular Weight: 212.25 Beilstein Registry Number: 8,88 EC Number: 627-422-3 PubChem CID: 236783

GRADE & PURITY ≥98%

Synonyms

p-Phenoxyacetophenone | DTXSID60284900 | 1-(4-Phenoxyphenyl)ethanone | 1-(4-phenoxy-phenyl)-ethanone | CK2558 | NSC39658 | NSC-39658 | 1-(4-Phenoxyphenyl)ethanone # | Ethanone,1-(4-phenoxyphenyl)- | FT-0619365 | (2S,4R)-N-Boc-4-hydroxyproline | EU-0066923

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

p-Phenoxyacetophenone | DTXSID60284900 | 1-(4-Phenoxyphenyl)ethanone | 1-(4-phenoxy-phenyl)-ethanone | CK2558 | NSC39658 | NSC-39658 | 1-(4-Phenoxyphenyl)ethanone # | Ethanone, 1-(4-phenoxyphenyl)- | FT-0619365 | (2S, 4R)-N-Boc-4-hydroxyproline | EU-0066923

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488188889
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188889
• Canonical Smiles: CC(=O)C1=CC=C(C=C1)OC2=CC=CC=C2
• IUPAC Name: 1-(4-phenoxyphenyl)ethanone
• InChIKey: DJNIFZYQFLFGDT-UHFFFAOYSA-N
• INCHI: 1S/C14H12O2/c1-11(15)12-7-9-14(10-8-12)16-13-5-3-2-4-6-13/h2-10H,1H3
• Isomeric SMILES: CC(=O)C1=CC=C(C=C1)OC2=CC=CC=C2
• PubChem CID: 236783
• Molecular Weight: 212.25
• Beilstein: 8,88
• Reaxy-Rn: 2049295

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Alkyl-phenylketones Diarylethers Acetophenones Phenoxy compounds Phenol ethers Benzoyl derivatives Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Alkyl-phenylketone - Diaryl ether - Acetophenone - Phenylketone - Phenoxy compound - Benzoyl - Phenol ether - Aryl ketone - Aryl alkyl ketone - Ketone - Ether - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Chemical and Physical Properties

• Boil Point(°C): 325 °C
• Melt Point(°C): 50 °C
• Molecular Weight: 212.240 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 212.084 Da
• Monoisotopic Mass: 212.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 223.000
• 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