2-(3-Chloro-4-fluorophenyl)morpholine - ≥95% , CAS No.1097796-68-3

CAS: 1097796-68-3 Cat. No.: C979738 分子式: C₁₀H₁₁NOFCl 分子量: 215.65 PubChem CID: 43350788

グレード＆純度 ≥95%

Storage

Room temperature

仕様

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

C1COC(CN1)C2=CC(=C(C=C2)F)Cl

IUPAC Name

2-(3-chloro-4-fluorophenyl)morpholine

InChIKey

XMNVFZPAZVDHAS-UHFFFAOYSA-N

INCHI

1S/C10H11ClFNO/c11-8-5-7(1-2-9(8)12)10-6-13-3-4-14-10/h1-2,5,10,13H,3-4,6H2

異性体SMILES

C1COC(CN1)C2=CC(=C(C=C2)F)Cl

PubChem CID

43350788

分子量

215.65

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Fluorobenzenes Chlorobenzenes Aralkylamines Aryl fluorides Aryl chlorides Oxacyclic compounds Dialkylamines Dialkyl ethers Azacyclic compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Chlorobenzene - Fluorobenzene - Halobenzene - Aralkylamine - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Ether - Secondary aliphatic amine - Dialkyl ether - Oxacycle - Secondary amine - Azacycle - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Amine - Aromatic heteromonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 215.650 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 215.051 Da
• Monoisotopic Mass: 215.051 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 193.000
• 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: 1