1,1,1-Tris(4-cyanatophenyl)ethane - ≥95% , CAS No.113151-22-7

CAS: 113151-22-7 Cat. No.: T1224300 Molecular Weight: 381.391 PubChem CID: 2760878

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C1=CC=C(C=C1)OC#N)(C2=CC=C(C=C2)OC#N)C3=CC=C(C=C3)OC#N
• IUPAC Name: [4-[1,1-bis(4-cyanatophenyl)ethyl]phenyl] cyanate
• InChIKey: AWWJTNMLTCVUBS-UHFFFAOYSA-N
• INCHI: 1S/C23H15N3O3/c1-23(17-2-8-20(9-3-17)27-14-24,18-4-10-21(11-5-18)28-15-25)19-6-12-22(13-7-19)29-16-26/h2-13H,1H3
• Isomeric SMILES: CC(C1=CC=C(C=C1)OC#N)(C2=CC=C(C=C2)OC#N)C3=CC=C(C=C3)OC#N
• PubChem CID: 2760878
• Molecular Weight: 381.391

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Triphenyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Triphenyl compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triphenyl compounds
• Alternative Parents: Phenoxy compounds Cyanates Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Triphenyl compound - Phenoxy compound - Monocyclic benzene moiety - Organic cyanate - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.
• 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

• Melt Point(°C): 110-114°
• Molecular Weight: 381.400 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 381.111 Da
• Monoisotopic Mass: 381.111 Da
• Topological Polar Surface Area: 99.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 579.000
• 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