[3-Fluoro-5-(morpholin-4-yl)phenyl]methanol - ≥95% , CAS No.1296310-49-0

CAS: 1296310-49-0 Cat. No.: F954463 Molecular Weight: 211.230

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=CC(=CC(=C2)CO)F
• IUPAC Name: (3-fluoro-5-morpholin-4-ylphenyl)methanol
• InChIKey: XCYHBFVMBFXUBO-UHFFFAOYSA-N
• INCHI: 1S/C11H14FNO2/c12-10-5-9(8-14)6-11(7-10)13-1-3-15-4-2-13/h5-7,14H,1-4,8H2
• Molecular Weight: 211.230

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Dialkylarylamines Benzyl alcohols Aniline and substituted anilines Fluorobenzenes Aryl fluorides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Primary alcohols Organofluorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Benzyl alcohol - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Oxacycle - Dialkyl ether - Ether - Azacycle - Organohalogen compound - Aromatic alcohol - Organic nitrogen compound - Amine - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Primary alcohol - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 211.230 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 211.101 Da
• Monoisotopic Mass: 211.101 Da
• Topological Polar Surface Area: 32.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 197.000
• 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