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

CAS: 892501-94-9 Cat. No.: I1013204 Summenformel: C₁₂H₁₃NO₃ Molekulargewicht: 219.24 PubChem CID: 24229521

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

Kanonisches Lächeln

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

Isomere SMILES

C1COCCC1OC2=CC=C(C=C2)N=C=O

PubChem CID

24229521

Molekulargewicht

219.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 892501-94-9, the molecular formula is C12H13NO3, and the molecular weight is 219.24 g/mol. InChIKey ZGNHUEWFJQLPDN-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.