1,3,5-tris(4-aminophenoxy)benzene - ≥97% , CAS No.102852-92-6

CAS: 102852-92-6 Cat. No.: B299730 Molecular Weight: 399.45 EC Number: 878-922-5

GRADE & PURITY ≥97%

Synonyms

SB83725 | CS0010 | CEA85292 | FT-0775097 | Benzenamine, 4,4',4''-[1,3,5-benzenetriyltris(oxy)]tris- | AKOS005266414 | 1,3,5-TRIS(4-AMINOPHENOXY)BENZENE (135TAPOB) | AS-66460 | 4,4',4''-(Benzene-1,3,5-triyltris(oxy))trianiline | J-000822 | 4-[3,5-bis(4-ami

Storage

Protected from light,Room temperature,Argon charged,Desiccated,Cool

Shipped In

Normal

Specifications

Synonyms

SB83725 | CS0010 | CEA85292 | FT-0775097 | Benzenamine, 4, 4', 4''-[1, 3, 5-benzenetriyltris(oxy)]tris- | AKOS005266414 | 1, 3, 5-TRIS(4-AMINOPHENOXY)BENZENE (135TAPOB) | AS-66460 | 4, 4', 4''-(Benzene-1, 3, 5-triyltris(oxy))trianiline | J-000822 | 4-[3, 5-bis(4-ami

Specifications & Purity

≥97%

Storage

Protected from light, Room temperature, Argon charged, Desiccated, Cool

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488199866
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199866
• Canonical Smiles: C1=CC(=CC=C1N)OC2=CC(=CC(=C2)OC3=CC=C(C=C3)N)OC4=CC=C(C=C4)N
• IUPAC Name: 4-[3,5-bis(4-aminophenoxy)phenoxy]aniline
• InChIKey: PAPDRIKTCIYHFI-UHFFFAOYSA-N
• INCHI: 1S/C24H21N3O3/c25-16-1-7-19(8-2-16)28-22-13-23(29-20-9-3-17(26)4-10-20)15-24(14-22)30-21-11-5-18(27)6-12-21/h1-15H,25-27H2
• Isomeric SMILES: C1=CC(=CC=C1N)OC2=CC(=CC(=C2)OC3=CC=C(C=C3)N)OC4=CC=C(C=C4)N
• Molecular Weight: 399.45
• Reaxy-Rn: 10292248
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10292248&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Aniline and substituted anilines Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenoxy compound - Aniline or substituted anilines - Phenol ether - Ether - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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

• Sensitivity: Air sensitive；light sensitive
• Melt Point(°C): 151 °C
• Molecular Weight: 399.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 399.158 Da
• Monoisotopic Mass: 399.158 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 415.000
• 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

References

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3. Dandan Li, Man He, Beibei Chen, Bin Hu.  (2019)  Magnetic porous organic polymers for magnetic solid-phase extraction of triazole fungicides in vegetables prior to their determination by gas chromatography-flame ionization detection.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:31130223] [10.1016/j.chroma.2019.04.062]

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