2-(2,3-Dichlorophenoxy)ethanamine , CAS No.67851-52-9

CAS: 67851-52-9 Cat. No.: D1023688 分子式: C₈H₉Cl₂NO 分子量: 206.070

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: C1=CC(=C(C(=C1)Cl)Cl)OCCN
• IUPAC Name: 2-(2,3-dichlorophenoxy)ethanamine
• InChIKey: XEKXAEHFMUNHJJ-UHFFFAOYSA-N
• INCHI: 1S/C8H9Cl2NO/c9-6-2-1-3-7(8(6)10)12-5-4-11/h1-3H,4-5,11H2
• 分子量: 206.070

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Aryl chlorides Organochlorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - 1,2-dichlorobenzene - Phenol ether - Alkyl aryl ether - Aryl chloride - Aryl halide - Ether - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 206.070 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 205.006 Da
• Monoisotopic Mass: 205.006 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 134.000
• 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