2,2-difluoro-2H-1,3-benzodioxole-5,6-diamine - ≥98% , CAS No.1744-12-3

CAS: 1744-12-3 Cat. No.: D1060769 Número EC: 696-308-3 PubChem CID: 3417861

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C(=CC2=C1OC(O2)(F)F)N)N
• IUPAC Name: 2,2-difluoro-1,3-benzodioxole-5,6-diamine
• InChIKey: CIEFLILRAGWNHE-UHFFFAOYSA-N
• INCHI: 1S/C7H6F2N2O2/c8-7(9)12-5-1-3(10)4(11)2-6(5)13-7/h1-2H,10-11H2
• Isómeros SMILES: C1=C(C(=CC2=C1OC(O2)(F)F)N)N
• CAS alternativo: 1744-12-3
• PubChem CID: 3417861

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 Oxacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Primary aromatic amine - Benzenoid - Oxacycle - Alkyl fluoride - Organopnictogen compound - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Amine - Alkyl halide - Hydrocarbon derivative - 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: 188.130 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 188.04 Da
• Monoisotopic Mass: 188.04 Da
• Topological Polar Surface Area: 70.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 195.000
• 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