GRADE & PURITY ≥99%(GC)

Synonyms

A832914 | SR-01000389982 | CCG-55711 | MFCD00060713 | XIWRBQVYCZCEPG-UHFFFAOYSA-N | 4'-Nitrobenzo-15-crown-5, 99% | SCHEMBL1247615 | (4'-Nitrobenzo)-15-crown-5-Ether | 1,4,7,10,13-Benzopentaoxacyclopentadecin,2,3,5,6,8,9,11,12-octahydro-15-nitro- | 4'-Nit

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A832914 | SR-01000389982 | CCG-55711 | MFCD00060713 | XIWRBQVYCZCEPG-UHFFFAOYSA-N | 4'-Nitrobenzo-15-crown-5, 99% | SCHEMBL1247615 | (4'-Nitrobenzo)-15-crown-5-Ether | 1, 4, 7, 10, 13-Benzopentaoxacyclopentadecin, 2, 3, 5, 6, 8, 9, 11, 12-octahydro-15-nitro- | 4'-Nit

Specifications & Purity

≥99%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥99%(GC)

Names and Identifiers

• Pubchem Sid: 504757266
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757266
• Canonical Smiles: C1COCCOC2=C(C=C(C=C2)[N+](=O)[O-])OCCOCCO1
• IUPAC Name: 17-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
• InChIKey: XIWRBQVYCZCEPG-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO7/c16-15(17)12-1-2-13-14(11-12)22-10-8-20-6-4-18-3-5-19-7-9-21-13/h1-2,11H,3-10H2
• Isomeric SMILES: C1COCCOC2=C(C=C(C=C2)[N+](=O)[O-])OCCOCCO1
• WGK Germany: 3
• Molecular Weight: 313.31
• Beilstein: 1598970
• Reaxy-Rn: 1598970
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1598970&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Class Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Class: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Alkyl aryl ethers Benzenoids Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Dialkyl ethers Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitroaromatic compound - Alkyl aryl ether - Benzenoid - Dialkyl ether - Ether - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Oxacycle - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic 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

• Solubility: It is soluble in non-polar solvents.
• Melt Point(°C): 93-97 °C
• Molecular Weight: 313.300 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 313.116 Da
• Monoisotopic Mass: 313.116 Da
• Topological Polar Surface Area: 92.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 323.000
• 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