6-Isocyano-2,3-dihydro-benzo[1,4]dioxine - ≥95% , CAS No.174092-82-1

CAS: 174092-82-1 Cat. No.: I300010 Peso molecular: 161.16 Número EC: 674-108-7

GRADE & PURITY ≥95%

Synonyms

174092-82-1|2,3-DIHYDRO-6-ISOCYANO-1,4-BENZODIOXINE|6-Isocyano-4-oxachromane|6-isocyano-2,3-dihydro-1,4-benzodioxine|6-isocyano-2,3-dihydrobenzo[b][1,4]dioxine|6-Isocyano-2,3-dihydro-benzo[1,4]dioxine|SCHEMBL2249484|DTXSID60370514|AAUQOWLQNFIDQL-UHFFFAOYS

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

174092-82-1 | 2, 3-DIHYDRO-6-ISOCYANO-1, 4-BENZODIOXINE | 6-Isocyano-4-oxachromane | 6-isocyano-2, 3-dihydro-1, 4-benzodioxine | 6-isocyano-2, 3-dihydrobenzo[b][1, 4]dioxine | 6-Isocyano-2, 3-dihydro-benzo[1, 4]dioxine | SCHEMBL2249484 | DTXSID60370514 | AAUQOWLQNFIDQL-UHFFFAOYS

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504761202
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761202
• Sonrisas canónicas: [C-]#[N+]C1=CC2=C(C=C1)OCCO2
• IUPAC Name: 6-isocyano-2,3-dihydro-1,4-benzodioxine
• InChIKey: AAUQOWLQNFIDQL-UHFFFAOYSA-N
• INCHI: 1S/C9H7NO2/c1-10-7-2-3-8-9(6-7)12-5-4-11-8/h2-3,6H,4-5H2
• Isómeros SMILES: [C-]#[N+]C1=CC2=C(C=C1)OCCO2
• Peso molecular: 161.16
• Reaxy-Rn: 7531736
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7531736&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Alkyl aryl ethers Para dioxins Benzenoids Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Alkyl aryl ether - Benzenoid - Para-dioxin - Oxacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane 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

Propiedades químicas y físicas

• Punto de fusión (°C): 81-87 °C
• Peso molecular: 161.160 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 161.048 Da
• Monoisotopic Mass: 161.048 Da
• Topological Polar Surface Area: 22.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 208.000
• 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