4-(Phenylazo)-o-cresol , CAS No.621-66-9

CAS: 621-66-9 Cat. No.: P1001379 Molecular Weight: 212.250 EC Number: 210-699-6

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)N=NC2=CC=CC=C2)O
• IUPAC Name: 2-methyl-4-phenyldiazenylphenol
• InChIKey: YJHZQWSSAFUAIG-UHFFFAOYSA-N
• INCHI: 1S/C13H12N2O/c1-10-9-12(7-8-13(10)16)15-14-11-5-3-2-4-6-11/h2-9,16H,1H3
• Molecular Weight: 212.250

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: Ortho cresols Toluenes 1-hydroxy-2-unsubstituted benzenoids Azo compounds Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Azobenzene - O-cresol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Toluene - Monocyclic benzene moiety - Benzenoid - Azo compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - 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: 212.250 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 212.095 Da
• Monoisotopic Mass: 212.095 Da
• Topological Polar Surface Area: 45.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 236.000
• 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