3-(4-Chlorophenyl)morpholine hydrochloride - ≥95% , CAS No.1170797-92-8

CAS: 1170797-92-8 Cat. No.: M728969 Número EC: 691-822-4 PubChem CID: 17749821

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1COCC(N1)C2=CC=C(C=C2)Cl.Cl
• IUPAC Name: 3-(4-chlorophenyl)morpholine;hydrochloride
• InChIKey: VKUBCLCJPLUOTA-UHFFFAOYSA-N
• INCHI: 1S/C10H12ClNO.ClH/c11-9-3-1-8(2-4-9)10-7-13-6-5-12-10;/h1-4,10,12H,5-7H2;1H
• Isómeros SMILES: C1COCC(N1)C2=CC=C(C=C2)Cl.Cl
• PubChem CID: 17749821

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Chlorobenzenes Aralkylamines Aryl chlorides Oxacyclic compounds Dialkylamines Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organochlorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Chlorobenzene - Aralkylamine - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Oxacycle - Azacycle - Dialkyl ether - Secondary amine - Secondary aliphatic amine - Ether - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: 234.120 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 233.037 Da
• Monoisotopic Mass: 233.037 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 157.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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