2-cyano-N-(4-phenoxyphenyl)acetamide - ≥95% , CAS No.80419-13-2

CAS: 80419-13-2 Cat. No.: C1334663 Molecular Weight: 252.27 EC Number: 979-480-7

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)CC#N
• IUPAC Name: 2-cyano-N-(4-phenoxyphenyl)acetamide
• InChIKey: OXHIWEJGDRONFQ-UHFFFAOYSA-N
• INCHI: 1S/C15H12N2O2/c16-11-10-15(18)17-12-6-8-14(9-7-12)19-13-4-2-1-3-5-13/h1-9H,10H2,(H,17,18)
• Molecular Weight: 252.27

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: Diarylethers Anilides Phenoxy compounds Phenol ethers N-arylamides Secondary carboxylic acid amides Nitriles Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Anilide - Phenol ether - N-arylamide - Phenoxy compound - Carboxamide group - Secondary carboxylic acid amide - Nitrile - Carbonitrile - Ether - Carboxylic acid derivative - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Cyanide - 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: 252.270 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 252.09 Da
• Monoisotopic Mass: 252.09 Da
• Topological Polar Surface Area: 62.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 333.000
• 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