4,4-(1,2-Diazenediyl)bis[1,2-benzenedicarboxylic acid] - ≥98% , CAS No.21278-45-5

CAS: 21278-45-5 Cat. No.: D971200 Molecular Weight: 358.26 PubChem CID: 18469706

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)C(=O)O)C(=O)O)C(=O)O)C(=O)O
• IUPAC Name: 4-[(3,4-dicarboxyphenyl)diazenyl]phthalic acid
• InChIKey: PHDVEJUSUBVDMY-UHFFFAOYSA-N
• INCHI: 1S/C16H10N2O8/c19-13(20)9-3-1-7(5-11(9)15(23)24)17-18-8-2-4-10(14(21)22)12(6-8)16(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
• Isomeric SMILES: C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)C(=O)O)C(=O)O)C(=O)O)C(=O)O
• PubChem CID: 18469706
• Molecular Weight: 358.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azobenzenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azobenzenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azobenzenes
• Alternative Parents: Benzoic acids Benzoyl derivatives Azo compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Azobenzene - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Monocyclic benzene moiety - Benzenoid - Azo compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Carboxylic acid - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to 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

Chemical and Physical Properties

• Molecular Weight: 358.260 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 358.044 Da
• Monoisotopic Mass: 358.044 Da
• Topological Polar Surface Area: 174.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 567.000
• 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