4-Iodo-4',4''-dimethoxytriphenylamine - ≥98% , CAS No.201802-15-5

CAS: 201802-15-5 Cat. No.: I157435 Molecular Weight: 431.27 EC Number: 678-578-4

GRADE & PURITY ≥98%

Synonyms

SCHEMBL2067040 | 4-Iodo-N,N-bis(4-methoxyphenyl)aniline | Benzenamine, N-(4-iodophenyl)-4-methoxy-N-(4-methoxyphenyl)- | AS-70992 | AKOS027439381 | DTXSID40659834 | YSZC3679 | n,n-bis(4-methoxyphenyl)-4'-iodophenylamine | 4-Iodo-4',4''-dimethoxytriphenyla

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL2067040 | 4-Iodo-N, N-bis(4-methoxyphenyl)aniline | Benzenamine, N-(4-iodophenyl)-4-methoxy-N-(4-methoxyphenyl)- | AS-70992 | AKOS027439381 | DTXSID40659834 | YSZC3679 | n, n-bis(4-methoxyphenyl)-4'-iodophenylamine | 4-Iodo-4', 4''-dimethoxytriphenyla

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488201044
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201044
• Canonical Smiles: COC1=CC=C(C=C1)N(C2=CC=C(C=C2)OC)C3=CC=C(C=C3)I
• IUPAC Name: N-(4-iodophenyl)-4-methoxy-N-(4-methoxyphenyl)aniline
• InChIKey: VGQDQJMYUYSINZ-UHFFFAOYSA-N
• INCHI: 1S/C20H18INO2/c1-23-19-11-7-17(8-12-19)22(16-5-3-15(21)4-6-16)18-9-13-20(24-2)14-10-18/h3-14H,1-2H3
• Isomeric SMILES: COC1=CC=C(C=C1)N(C2=CC=C(C=C2)OC)C3=CC=C(C=C3)I
• Molecular Weight: 431.27
• Reaxy-Rn: 7999917
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7999917&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Triarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines
• Direct Parent: Triarylamines
• Alternative Parents: Methoxyanilines Aminophenyl ethers Phenoxy compounds Methoxybenzenes Anisoles Iodobenzenes Alkyl aryl ethers Aryl iodides Organopnictogen compounds Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tertiary aromatic amine - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Methoxybenzene - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Ether - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organoiodide - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen.
• 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): 111 °C
• Molecular Weight: 431.300 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 431.038 Da
• Monoisotopic Mass: 431.038 Da
• Topological Polar Surface Area: 21.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 333.000
• 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