4-(2-Chloro-6-fluorobenzyl)morpholine , CAS No.677371

CAS: 677371 Cat. No.: C969107 Molecular Weight: 229.680

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1CC2=C(C=CC=C2Cl)F
• IUPAC Name: 4-[(2-chloro-6-fluorophenyl)methyl]morpholine
• InChIKey: PSCXKIBBLMGFGG-UHFFFAOYSA-N
• INCHI: 1S/C11H13ClFNO/c12-10-2-1-3-11(13)9(10)8-14-4-6-15-7-5-14/h1-3H,4-8H2
• Molecular Weight: 229.680

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Fluorobenzenes Chlorobenzenes Aralkylamines Morpholines Aryl fluorides Aryl chlorides Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Chlorobenzene - Fluorobenzene - Aralkylamine - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Oxazinane - Morpholine - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organooxygen compound - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

Chemical and Physical Properties

• Molecular Weight: 229.680 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 229.067 Da
• Monoisotopic Mass: 229.067 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 199.000
• 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