2-(3-Chlorophenoxy)aniline - ≥95% , CAS No.76838-73-8

CAS: 76838-73-8 Cat. No.: C1364602 Summenformel: C₁₂H₁₀ClNO Molekulargewicht: 219.67 EG-Nummer: 692-809-6 PubChem CID: 13514846

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC=C(C(=C1)N)OC2=CC(=CC=C2)Cl
• IUPAC Name: 2-(3-chlorophenoxy)aniline
• InChIKey: CADLUJRSKCJOCP-UHFFFAOYSA-N
• INCHI: 1S/C12H10ClNO/c13-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)14/h1-8H,14H2
• Isomere SMILES: C1=CC=C(C(=C1)N)OC2=CC(=CC=C2)Cl
• PubChem CID: 13514846
• Molekulargewicht: 219.67

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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 Chlorobenzenes Aryl chlorides Primary amines Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenoxy compound - Aniline or substituted anilines - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Ether - Amine - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 219.660 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 219.045 Da
• Monoisotopic Mass: 219.045 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 200.000
• 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