4-fluoro-N-[1-(methylsulfanyl)-2-nitrovinyl]aniline , CAS No.1164476-27-0

CAS: 1164476-27-0 Cat. No.: F929304 Peso molecular: 228.24 PubChem CID: 5523713

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CSC(=C[N+](=O)[O-])NC1=CC=C(C=C1)F
• IUPAC Name: 4-fluoro-N-[(Z)-1-methylsulfanyl-2-nitroethenyl]aniline
• InChIKey: NTSJTUJGPDBKPP-TWGQIWQCSA-N
• INCHI: 1S/C9H9FN2O2S/c1-15-9(6-12(13)14)11-8-4-2-7(10)3-5-8/h2-6,11H,1H3/b9-6-
• Isómeros SMILES: CS/C(=C\[N+](=O)[O-])/NC1=CC=C(C=C1)F
• PubChem CID: 5523713
• Peso molecular: 228.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides C-nitro compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organofluorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Sulfenyl compound - Organic nitrogen compound - Organic zwitterion - Organosulfur compound - Organonitrogen compound - Organofluoride - Organic salt - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene 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: 228.250 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 228.037 Da
• Monoisotopic Mass: 228.037 Da
• Topological Polar Surface Area: 83.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 247.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1