4,4'-Oxydi(~2~H_6_)aniline , CAS No.106426-62-4

CAS: 106426-62-4 Cat. No.: O1259535 Molecular Weight: 212.31 EC Number: 693-510-3 PubChem CID: 58859561

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N)OC2=CC=C(C=C2)N
• IUPAC Name: N,N,2,3,5,6-hexadeuterio-4-[2,3,5,6-tetradeuterio-4-(dideuterioamino)phenoxy]aniline
• InChIKey: HLBLWEWZXPIGSM-AZLBOOTHSA-N
• INCHI: 1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2/i1D,2D,3D,4D,5D,6D,7D,8D/hD4
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1N([2H])[2H])[2H])[2H])OC2=C(C(=C(C(=C2[2H])[2H])N([2H])[2H])[2H])[2H])[2H]
• PubChem CID: 58859561
• UN Number: 3077
• Molecular Weight: 212.31

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 Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenoxy compound - 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

• Melt Point(°C): 188-192℃ (lit.)
• Molecular Weight: 212.310 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 212.17 Da
• Monoisotopic Mass: 212.17 Da
• Topological Polar Surface Area: 61.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 162.000
• Isotope Atom Count: 12
• 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