N,N'-Bis(salicylidene)-1,2-phenylenediamine - ≥96% , CAS No.3946-91-6

CAS: 3946-91-6 Cat. No.: N159759 Peso molecular: 316.36 Beilstein Registry Number: 13(4)48 Número EC: 625-020-2

GRADE & PURITY ≥96%

Synonyms

D2572 | NSC650732 | NSC-650732 | SCHEMBL19772 | SY009691 | A824561 | 2-(((2-((2-Hydroxybenzylidene)amino)phenyl)imino)methyl)phenol | 2,2'-(1E,1'E)-(1,2-phenylenebis(azan-1-yl-1-ylidene))bis(methan-1-yl-1-ylidene)diphenol | Bis(salicylidene)-o-phenylenedi

Storage

Room temperature

Shipped In

Normal

Descripción general

explanation：

N,N′-Bis(salicylidene)-1,2-phenylenediamine is a tetradentate Schiff base. It is also called as salophen. It serves as a chelating agent for metal ions such as Fe(II/III), Mn(II/III),Co(II), Ni(II), Zn(II) and Cu(II).

Specifications

Sinónimos

D2572 | NSC650732 | NSC-650732 | SCHEMBL19772 | SY009691 | A824561 | 2-(((2-((2-Hydroxybenzylidene)amino)phenyl)imino)methyl)phenol | 2, 2'-(1E, 1'E)-(1, 2-phenylenebis(azan-1-yl-1-ylidene))bis(methan-1-yl-1-ylidene)diphenol | Bis(salicylidene)-o-phenylenedi

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 488188683
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188683
• Sonrisas canónicas: C1=CC=C(C(=C1)C=NC2=CC=CC=C2N=CC3=CC=CC=C3O)O
• IUPAC Name: 2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
• InChIKey: HXFYGSOGECBSOY-UHFFFAOYSA-N
• INCHI: 1S/C20H16N2O2/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24/h1-14,23-24H
• Isómeros SMILES: C1=CC=C(C(=C1)C=NC2=CC=CC=C2N=CC3=CC=CC=C3O)O
• Peso molecular: 316.36
• Beilstein: 13(4)48
• Reaxy-Rn: 2221636
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2221636&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass 1-hydroxy-4-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: 1-hydroxy-4-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-4-unsubstituted benzenoids
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Shiff bases Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Shiff base - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
• 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

Propiedades químicas y físicas

• Punto de fusión (°C): 165 °C
• Peso molecular: 316.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 316.121 Da
• Monoisotopic Mass: 316.121 Da
• Topological Polar Surface Area: 65.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 397.000
• 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