5-Amino-6-fluoro-1,3-benzodioxole - ≥95% , CAS No.1366234-03-8

CAS: 1366234-03-8 Cat. No.: A1309456 Peso molecular: 155.13 PubChem CID: 66800372

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1OC2=C(O1)C=C(C(=C2)N)F
• IUPAC Name: 6-fluoro-1,3-benzodioxol-5-amine
• InChIKey: BGTDUEVUUXOUIS-UHFFFAOYSA-N
• INCHI: 1S/C7H6FNO2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2H,3,9H2
• Isómeros SMILES: C1OC2=C(O1)C=C(C(=C2)N)F
• PubChem CID: 66800372
• Peso molecular: 155.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Primary aromatic amines Benzenoids Aryl fluorides Oxacyclic compounds Acetals Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Aryl fluoride - Aryl halide - Primary aromatic amine - Benzenoid - Acetal - Oxacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 155.130 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 155.038 Da
• Monoisotopic Mass: 155.038 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 155.000
• 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