3,3'-Dichloro-N,N'-bis(4-methoxybenzylidene)benzidine - ≥98%(T) , CAS No.3540-78-1

CAS: 3540-78-1 Cat. No.: D155314 Molecular Weight: 489.40 EC Number: 677-960-8

GRADE & PURITY ≥98%(T)

Synonyms

p-Dianisal-3,3'-dichlorobenzidine | 3,3'-Dichloro-4,4'-bis(p-methoxybenzylideneamino)biphenyl | AKOS015848855 | N-[2-chloro-4-[3-chloro-4-[(4-methoxyphenyl)methylideneamino]phenyl]phenyl]-1-(4-methoxyphenyl)methanimine | 3,3'-Dichloro-N,N'-bis(4-methoxybe

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

p-Dianisal-3, 3'-dichlorobenzidine | 3, 3'-Dichloro-4, 4'-bis(p-methoxybenzylideneamino)biphenyl | AKOS015848855 | N-[2-chloro-4-[3-chloro-4-[(4-methoxyphenyl)methylideneamino]phenyl]phenyl]-1-(4-methoxyphenyl)methanimine | 3, 3'-Dichloro-N, N'-bis(4-methoxybe

Specifications & Purity

≥98%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=CC4=CC=C(C=C4)OC)Cl)Cl
• IUPAC Name: N-[2-chloro-4-[3-chloro-4-[(4-methoxyphenyl)methylideneamino]phenyl]phenyl]-1-(4-methoxyphenyl)methanimine
• InChIKey: JWTLKDNURNVSBN-UHFFFAOYSA-N
• INCHI: 1S/C28H22Cl2N2O2/c1-33-23-9-3-19(4-10-23)17-31-27-13-7-21(15-25(27)29)22-8-14-28(26(30)16-22)32-18-20-5-11-24(34-2)12-6-20/h3-18H,1-2H3
• Isomeric SMILES: COC1=CC=C(C=C1)C=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=CC4=CC=C(C=C4)OC)Cl)Cl
• Molecular Weight: 489.40
• Reaxy-Rn: 2789311
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2789311&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Benzidines
          • Level6 3,3'-disubstituted benzidines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Benzidines
• Direct Parent: 3,3'-disubstituted benzidines
• Alternative Parents: Polychlorinated biphenyls Phenoxy compounds Methoxybenzenes Anisoles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Shiff bases Propargyl-type 1,3-dipolar organic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3,3'-disubstituted benzidine - Polychlorinated biphenyl - Chlorinated biphenyl - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Shiff base - Aldimine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Imine - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions.
• 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: 489.400 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 488.106 Da
• Monoisotopic Mass: 488.106 Da
• Topological Polar Surface Area: 43.200 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 603.000
• 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