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

CAS: 3946-91-6 Cat. No.: N159759 Molecular Weight: 316.36 Beilstein Registry Number: 13(4)48 EC Number: 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

Overview

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

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

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488188683
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188683
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC=C(C(=C1)C=NC2=CC=CC=C2N=CC3=CC=CC=C3O)O
• Molecular Weight: 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
    • Class Phenols
      • Subclass 1-hydroxy-4-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 165 °C
• Molecular Weight: 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