4-Chloro-2-fluoro-5-nitrophenol - ≥98% , CAS No.98404-02-5

CAS: 98404-02-5 Cat. No.: C979110 Peso molecular: 191.54 Número EC: 185-476-9 PubChem CID: 18625319

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(=CC(=C1O)F)Cl)[N+](=O)[O-]
• IUPAC Name: 4-chloro-2-fluoro-5-nitrophenol
• InChIKey: DIIWMWNVGLVEFJ-UHFFFAOYSA-N
• INCHI: 1S/C6H3ClFNO3/c7-3-1-4(8)6(10)2-5(3)9(11)12/h1-2,10H
• Isómeros SMILES: C1=C(C(=CC(=C1O)F)Cl)[N+](=O)[O-]
• PubChem CID: 18625319
• Peso molecular: 191.54

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass Nitrophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenols
• Alternative Parents: Nitrobenzenes P-chlorophenols Nitroaromatic compounds O-fluorophenols 1-hydroxy-2-unsubstituted benzenoids Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Organic salts Organochlorides Organofluorides Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenol - Nitrobenzene - 2-fluorophenol - Nitroaromatic compound - 4-chlorophenol - 2-halophenol - 4-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Fluorobenzene - Chlorobenzene - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Aryl fluoride - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organofluoride - Organochloride - Organohalogen compound - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring 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: 191.540 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 190.979 Da
• Monoisotopic Mass: 190.979 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 186.000
• 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