4-(4-Isocyanatophenoxy)oxane , CAS No.892501-94-9

CAS: 892501-94-9 Cat. No.: I1013204 Molecular Weight: 219.24 PubChem CID: 24229521

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCC1OC2=CC=C(C=C2)N=C=O
• IUPAC Name: 4-(4-isocyanatophenoxy)oxane
• InChIKey: ZGNHUEWFJQLPDN-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO3/c14-9-13-10-1-3-11(4-2-10)16-12-5-7-15-8-6-12/h1-4,12H,5-8H2
• Isomeric SMILES: C1COCCC1OC2=CC=C(C=C2)N=C=O
• PubChem CID: 24229521
• Molecular Weight: 219.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Oxanes Isocyanates Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Oxane - Isocyanate - Dialkyl ether - Ether - Oxacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organonitrogen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 219.240 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 219.09 Da
• Monoisotopic Mass: 219.09 Da
• Topological Polar Surface Area: 47.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 249.000
• 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