1,2-Benzenedicarbonitrile, 4-(4-aminophenoxy)- - ≥97% , CAS No.189691-53-0

CAS: 189691-53-0 Cat. No.: B977956 Molecular Weight: 235.24 EC Number: 195-971-1 PubChem CID: 5042494

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N)OC2=CC(=C(C=C2)C#N)C#N
• IUPAC Name: 4-(4-aminophenoxy)benzene-1,2-dicarbonitrile
• InChIKey: VBCXQKMINMOFDB-UHFFFAOYSA-N
• INCHI: 1S/C14H9N3O/c15-8-10-1-4-14(7-11(10)9-16)18-13-5-2-12(17)3-6-13/h1-7H,17H2
• Isomeric SMILES: C1=CC(=CC=C1N)OC2=CC(=C(C=C2)C#N)C#N
• PubChem CID: 5042494
• Molecular Weight: 235.24

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 Phenoxy compounds Phenol ethers Benzonitriles Aniline and substituted anilines Nitriles Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzonitrile - Phenol ether - Aniline or substituted anilines - Phenoxy compound - Nitrile - Carbonitrile - Ether - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Cyanide - Organic oxygen compound - 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: 235.240 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 235.075 Da
• Monoisotopic Mass: 235.075 Da
• Topological Polar Surface Area: 82.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 369.000
• 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

References

1. Zhiyi Guo, Xudong Wang, Athar Ali Khan Gorar, Zhongcheng Pan, Wenbin Liu, Jun Wang.  (2025)  A novel bio-based trifunctional phthalonitrile monomer: Synthesis, curing behavior, thermal properties.  Materials Today Communications,      [PMID:] [10.1016/j.mtcomm.2025.111880]

2. Xudong Wang, Zhicheng Wang, Zhigang Yuan, Qiufei Chen, Tao Liu, Athar Ali Khan Gorar, Wenbin Liu, Jun Wang.  (2025)  High-performance trifunctional Benzoxazine resin with Cyano groups: Synthesis, thermal stability, and flame retardant properties.  REACTIVE & FUNCTIONAL POLYMERS,      [PMID:] [10.1016/j.reactfunctpolym.2025.106319]