2-Bromo-3-fluoro-5-nitrophenol - ≥95% , CAS No.945971-14-2

CAS: 945971-14-2 Cat. No.: B734520 Peso molecular: 235.99 PubChem CID: 60146067

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: 2.2

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=C(C(=C1O)Br)F)[N+](=O)[O-]
• IUPAC Name: 2-bromo-3-fluoro-5-nitrophenol
• InChIKey: FMNRJMOKCKSPRL-UHFFFAOYSA-N
• INCHI: 1S/C6H3BrFNO3/c7-6-4(8)1-3(9(11)12)2-5(6)10/h1-2,10H
• Isómeros SMILES: C1=C(C=C(C(=C1O)Br)F)[N+](=O)[O-]
• PubChem CID: 60146067
• Peso molecular: 235.99

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 M-fluorophenols Nitroaromatic compounds O-bromophenols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Bromobenzenes Fluorobenzenes Aryl fluorides Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organobromides Organofluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenol - Nitrobenzene - Nitroaromatic compound - 3-halophenol - 2-halophenol - 3-fluorophenol - 2-bromophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Organobromide - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - 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: 235.990 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 234.928 Da
• Monoisotopic Mass: 234.928 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