2-(3,5-Dichlorophenoxy)aniline - ≥95% , CAS No.76838-75-0

CAS: 76838-75-0 Cat. No.: D992116 分子式: C₁₂H₉Cl₂NO 分子量: 254.110

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: C1=CC=C(C(=C1)N)OC2=CC(=CC(=C2)Cl)Cl
• IUPAC Name: 2-(3,5-dichlorophenoxy)aniline
• InChIKey: PKSRRBVQNAXVKN-UHFFFAOYSA-N
• INCHI: 1S/C12H9Cl2NO/c13-8-5-9(14)7-10(6-8)16-12-4-2-1-3-11(12)15/h1-7H,15H2
• 分子量: 254.110

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Dichlorobenzenes Aniline and substituted anilines Aryl chlorides Primary amines Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - 1,3-dichlorobenzene - Phenol ether - Aniline or substituted anilines - Phenoxy compound - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Ether - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 254.110 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 253.006 Da
• Monoisotopic Mass: 253.006 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 217.000
• 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