5-Chloro-2-(3-methylphenoxy)aniline - ≥95% , CAS No.56966-51-9

CAS: 56966-51-9 Cat. No.: C1358832 Peso molecular: 233.7 Número EC: 965-351-2 PubChem CID: 3368159

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=CC=C1)OC2=C(C=C(C=C2)Cl)N
• IUPAC Name: 5-chloro-2-(3-methylphenoxy)aniline
• InChIKey: KBUUENZGTGZADQ-UHFFFAOYSA-N
• INCHI: 1S/C13H12ClNO/c1-9-3-2-4-11(7-9)16-13-6-5-10(14)8-12(13)15/h2-8H,15H2,1H3
• Isómeros SMILES: CC1=CC(=CC=C1)OC2=C(C=C(C=C2)Cl)N
• PubChem CID: 3368159
• Peso molecular: 233.7

Taxonomic Classification

Taxonomy Tree

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

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

Propiedades químicas y físicas

• Peso molecular: 233.690 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 233.061 Da
• Monoisotopic Mass: 233.061 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 224.000
• 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