N-isopropyl-2-fluoroaniline - ≥97% , CAS No.112121-87-6

CAS: 112121-87-6 Cat. No.: N1027471 Peso molecular: 153.200

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C)NC1=CC=CC=C1F
• IUPAC Name: 2-fluoro-N-propan-2-ylaniline
• InChIKey: WLWGNHRGJQRJIF-UHFFFAOYSA-N
• INCHI: 1S/C9H12FN/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,11H,1-2H3
• Peso molecular: 153.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines
        • Level5 Aralkylamines
          • Level6 Phenylalkylamines
            • Level7 Phenylisopropylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Aralkylamines - Phenylalkylamines
• Direct Parent: Phenylisopropylamines
• Alternative Parents: Aniline and substituted anilines Secondary alkylarylamines Fluorobenzenes Aryl fluorides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylisopropylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Halobenzene - Fluorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Secondary amine - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylisopropylamines. These are organic aromatic compounds containing a 1-phenylpropan-2-amine moiety.
• 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: 153.200 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 153.095 Da
• Monoisotopic Mass: 153.095 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 114.000
• 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