Methyl 3-(4-cyanophenoxy)benzoate - ≥95% , CAS No.934690-54-7

CAS: 934690-54-7 Cat. No.: M1031263 PubChem CID: 22564092

QUALITÄT & REINHEIT ≥95%

Storage

Room temperature

Spezifikationen

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

COC(=O)C1=CC(=CC=C1)OC2=CC=C(C=C2)C#N

IUPAC Name

methyl 3-(4-cyanophenoxy)benzoate

InChIKey

JXLPEDHBTCUYLT-UHFFFAOYSA-N

INCHI

1S/C15H11NO3/c1-18-15(17)12-3-2-4-14(9-12)19-13-7-5-11(10-16)6-8-13/h2-9H,1H3

Isomere SMILES

COC(=O)C1=CC(=CC=C1)OC2=CC=C(C=C2)C#N

PubChem CID

22564092

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Benzoic acid esters Phenoxy compounds Phenol ethers Benzoyl derivatives Benzonitriles Methyl esters Nitriles Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Benzonitrile - Benzoyl - Phenol ether - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Ether - Carbonitrile - Nitrile - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Cyanide - Organonitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 253.250 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 253.074 Da
• Monoisotopic Mass: 253.074 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 352.000
• 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