4,5-Difluoro-2-nitroaniline - ≥98%(GC) , CAS No.78056-39-0

CAS: 78056-39-0 Cat. No.: D124258 Peso molecular: 174.1 Beilstein Registry Number: 2723242 Número EC: 616-585-6

GRADE & PURITY ≥98%(GC)

Synonyms

SCHEMBL199359 | NSC 402976 | MFCD00010876 | 4,5-difluoro-2nitroaniline | 4,5-Difluoro-2-nitroaniline | 4,5-difluoro2-nitroaniline | DTXSID00228702 | FC 87 | CCG-302571 | AKOS001393903 | AC-3677 | BP-20379 | ketopiperidine | Benzenamine, 4,5-difluoro-2-nit

Storage

Room temperature

Shipped In

Normal

Descripción general

Usually used in in the preparation of 2-chloro-5,6-difluorobenzimidazole and 5-ethoxy-6-fluorobenzofuroxan, also used in the preparation of 1-(4,5-difluoro-2-nitrophenyl)pyrene via diazotization reaction with isoamyl nitrite in the presence of pyrene.

Specifications

Sinónimos

SCHEMBL199359 | NSC 402976 | MFCD00010876 | 4, 5-difluoro-2nitroaniline | 4, 5-Difluoro-2-nitroaniline | 4, 5-difluoro2-nitroaniline | DTXSID00228702 | FC 87 | CCG-302571 | AKOS001393903 | AC-3677 | BP-20379 | ketopiperidine | Benzenamine, 4, 5-difluoro-2-nit

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488188272
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188272
• Sonrisas canónicas: C1=C(C(=CC(=C1F)F)[N+](=O)[O-])N
• IUPAC Name: 4,5-difluoro-2-nitroaniline
• InChIKey: WDMCABATCGQAKK-UHFFFAOYSA-N
• INCHI: 1S/C6H4F2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2
• Isómeros SMILES: C1=C(C(=CC(=C1F)F)[N+](=O)[O-])N
• WGK Alemania: 3
• Peso molecular: 174.1
• Beilstein: 2723242
• Reaxy-Rn: 2723242
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2723242&ln=

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 Aniline and substituted anilines Fluorobenzenes Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organopnictogen compounds Organofluorides Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Organic zwitterion - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Punto de fusión (°C): 106.0-110.0°C
• Peso molecular: 174.100 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 174.024 Da
• Monoisotopic Mass: 174.024 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 185.000
• 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