1-(5-Chloro-2-phenoxyphenyl)ethanone - ≥95% , CAS No.70958-18-8

CAS: 70958-18-8 Cat. No.: C1048648 EC Number: 615-227-6 PubChem CID: 12765110

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)C1=C(C=CC(=C1)Cl)OC2=CC=CC=C2
• IUPAC Name: 1-(5-chloro-2-phenoxyphenyl)ethanone
• InChIKey: IYZWKZDKXLAPDO-UHFFFAOYSA-N
• INCHI: 1S/C14H11ClO2/c1-10(16)13-9-11(15)7-8-14(13)17-12-5-3-2-4-6-12/h2-9H,1H3
• Isomeric SMILES: CC(=O)C1=C(C=CC(=C1)Cl)OC2=CC=CC=C2
• Alternate CAS: 70958-18-8
• PubChem CID: 12765110

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 Chlorobenzenes Aryl chlorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Diphenylether - Diaryl ether - Acetophenone - Phenylketone - Phenoxy compound - Aryl alkyl ketone - Aryl ketone - Phenol ether - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Ketone - Ether - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen 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

• Molecular Weight: 246.690 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 246.045 Da
• Monoisotopic Mass: 246.045 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 261.000
• 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