(6-fluoro-4H-1,3-benzodioxin-8-yl)methanol - ≥95% , CAS No.306934-89-4

CAS: 306934-89-4 Cat. No.: F1361336 Peso molecular: 184.17 PubChem CID: 2779909

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: C1C2=C(C(=CC(=C2)F)CO)OCO1
• IUPAC Name: (6-fluoro-4H-1,3-benzodioxin-8-yl)methanol
• InChIKey: YLADDVZIEBXWQU-UHFFFAOYSA-N
• INCHI: 1S/C9H9FO3/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9/h1-2,11H,3-5H2
• Isómeros SMILES: C1C2=C(C(=CC(=C2)F)CO)OCO1
• PubChem CID: 2779909
• Peso molecular: 184.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxanes
      • Subclass Benzo-1,3-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxanes
• Subclass: Benzo-1,3-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,3-dioxanes
• Alternative Parents: Benzenoids Aryl fluorides Oxacyclic compounds Acetals Primary alcohols Organofluorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,3-dioxane - Benzenoid - Aryl halide - Aryl fluoride - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organofluoride - Organohalogen compound - Alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzo-1,3-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,3-dioxane ring.
• 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: 184.160 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 184.054 Da
• Monoisotopic Mass: 184.054 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 176.000
• 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