4-Amino-2-fluorophenol - ≥98% , CAS No.399-96-2

CAS: 399-96-2 Cat. No.: A124280 Fórmula: C₆H₆FNO Peso molecular: 127.12 Beilstein Registry Number: 13(3)1178 Número EC: 642-473-1

GRADE & PURITY ≥98%

Synonyms

3-Fluoro-4-hydroxyaniline

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinónimos

3-Fluoro-4-hydroxyaniline

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature,Argon charged

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

528760173

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528760173

Sonrisas canónicas

C1=CC(=C(C=C1N)F)O

IUPAC Name

4-amino-2-fluorophenol

InChIKey

MXJQJURZHQZLNN-UHFFFAOYSA-N

INCHI

1S/C6H6FNO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2

Isómeros SMILES

C1=CC(=C(C=C1N)F)O

Peso molecular

127.12

Beilstein

13(3)1178

Reaxy-Rn

2716277

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2716277&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass Halophenols
        • Level5 Fluorophenols
          • Level6 O-fluorophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Fluorophenols
• Direct Parent: O-fluorophenols
• Alternative Parents: p-Aminophenols Aniline and substituted anilines Fluorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Primary amines Organopnictogen compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminophenol - P-aminophenol - Aniline or substituted anilines - 2-fluorophenol - 1-hydroxy-2-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Amine - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as o-fluorophenols. These are fluorophenols carrying a iodine at the C2 position of the 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

• Solubilidad: Soluble in Methanol
• Sensibilidad: air sensitive
• Punto de fusión (°C): 170-172°C
• Peso molecular: 127.120 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 127.043 Da
• Monoisotopic Mass: 127.043 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 99.100
• 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