(4-Bromo-2-fluoro-6-nitrophenyl)acetic acid - ≥96% , CAS No.1227270-93-0

CAS: 1227270-93-0 Cat. No.: B1228119 Peso molecular: 278.03

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=C(C(=C1[N+](=O)[O-])CC(=O)O)F)Br
• IUPAC Name: 2-(4-bromo-2-fluoro-6-nitrophenyl)acetic acid
• InChIKey: OUWVGTRCXLLTOT-UHFFFAOYSA-N
• INCHI: 1S/C8H5BrFNO4/c9-4-1-6(10)5(3-8(12)13)7(2-4)11(14)15/h1-2H,3H2,(H,12,13)
• Peso molecular: 278.03

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Bromobenzenes Fluorobenzenes Aryl bromides Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxoazanium compounds Organofluorides Hydrocarbon derivatives Organobromides Organonitrogen compounds Organic salts Organic oxides Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic salt - Organic nitrogen compound - Organohalogen compound - Organobromide - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: 278.030 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 276.939 Da
• Monoisotopic Mass: 276.939 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 270.000
• 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