Diethyl Azoxybenzene-4,4'-dicarboxylate - ≥97% , CAS No.6421-04-1

CAS: 6421-04-1 Cat. No.: D154858 Molecular Weight: 342.35

GRADE & PURITY ≥97%

Synonyms

Diethyl azoxybenzene-4,4'-dicarboxylate | Diethyl azoxybenzoate | Ethanone, 1-bicyclo[2.2.1]hept-5-en-2-yl- | NSC-680513 | Butanoic acid, 2-hydroxy-4-(methylthio)-, calcium salt (2:1) | T71167 | Benzoic acid,4'-azoxydi-, diethyl ester | Diethyl 4,4'-azoxy

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Diethyl azoxybenzene-4, 4'-dicarboxylate | Diethyl azoxybenzoate | Ethanone, 1-bicyclo[2.2.1]hept-5-en-2-yl- | NSC-680513 | Butanoic acid, 2-hydroxy-4-(methylthio)-, calcium salt (2:1) | T71167 | Benzoic acid, 4'-azoxydi-, diethyl ester | Diethyl 4, 4'-azoxy

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488185908
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185908
• Canonical Smiles: CCOC(=O)C1=CC=C(C=C1)N=[N+](C2=CC=C(C=C2)C(=O)OCC)[O-]
• IUPAC Name: (4-ethoxycarbonylphenyl)-(4-ethoxycarbonylphenyl)imino-oxidoazanium
• InChIKey: LOOVRYZFUGHEMF-UHFFFAOYSA-N
• INCHI: 1S/C18H18N2O5/c1-3-24-17(21)13-5-9-15(10-6-13)19-20(23)16-11-7-14(8-12-16)18(22)25-4-2/h5-12H,3-4H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=CC=C(C=C1)N=[N+](C2=CC=C(C=C2)C(=O)OCC)[O-]
• Molecular Weight: 342.35
• Reaxy-Rn: 964085
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=964085&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Triarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines
• Direct Parent: Triarylamines
• Alternative Parents: Benzoic acid esters Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid esters Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tertiary aromatic amine - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Benzenoid - Dicarboxylic acid or derivatives - Amino acid or derivatives - Carboxylic acid ester - Organic 1,3-dipolar compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen.
• 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

• Sensitivity: air sensitive
• Melt Point(°C): 115 °C
• Molecular Weight: 342.300 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 342.122 Da
• Monoisotopic Mass: 342.122 Da
• Topological Polar Surface Area: 93.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 478.000
• 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