4-(2-Nitrophenoxy)benzonitril - ≥98% , CAS No.113344-23-3

CAS: 113344-23-3 Cat. No.: N179537 Summenformel: C₁₃H₈N₂O₃ Molekulargewicht: 240.2

GRADE & PURITY ≥98%

Synonyms

AKOS008568174 | DTXSID00429398 | A894391 | SCHEMBL1340217 | AKLSEFOAGVCQDZ-UHFFFAOYSA-N | MFCD13238613 | 4-(2-nitrophenoxy)benzonitrile | BS-25465 | 2-(4-Cyanophenoxy)-1-nitrobenzene

Storage

Raumtemperatur

Shipped In

Normal

Specifications

Synonyme

AKOS008568174 | DTXSID00429398 | A894391 | SCHEMBL1340217 | AKLSEFOAGVCQDZ-UHFFFAOYSA-N | MFCD13238613 | 4-(2-nitrophenoxy)benzonitrile | BS-25465 | 2-(4-Cyanophenoxy)-1-nitrobenzene

Spezifikationen & Reinheit

≥98%

Storage

Raumtemperatur

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

C1=CC=C(C(=C1)[N+](=O)[O-])OC2=CC=C(C=C2)C#N

IUPAC Name

4-(2-nitrophenoxy)benzonitrile

InChIKey

AKLSEFOAGVCQDZ-UHFFFAOYSA-N

INCHI

1S/C13H8N2O3/c14-9-10-5-7-11(8-6-10)18-13-4-2-1-3-12(13)15(16)17/h1-8H

Isomere SMILES

C1=CC=C(C(=C1)[N+](=O)[O-])OC2=CC=C(C=C2)C#N

Molekulargewicht

240.2

Reaxy-Rn

4458696

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4458696&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Nitrobenzenes Phenoxy compounds Phenol ethers Nitroaromatic compounds Benzonitriles Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Nitrobenzene - Benzonitrile - Phenoxy compound - Nitroaromatic compound - Phenol ether - C-nitro compound - Organic nitro compound - Ether - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Hydrocarbon derivative - Cyanide - Organooxygen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 240.210 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 240.053 Da
• Monoisotopic Mass: 240.053 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 336.000
• 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