2,6-Dinitro-4-(trifluoromethyl)phenol - ≥97% , CAS No.393-77-1

CAS: 393-77-1 Cat. No.: D154152 Peso molecular: 252.11 Beilstein Registry Number: 6(4)2153 Número EC: 671-775-6

GRADE & PURITY ≥97%

Synonyms

ET-20 | D2880 | SCHEMBL9316398 | 4-(Trifluoromethyl)-2,6-dinitrophenol | A20434 | Phenol, 2,6-dinitro-4-(trifluoromethyl)- | MFCD00194260 | 2,6-Dinitro-4-trifluoromethylphenol | 2,6-Dinitro-4-(trifluoromethyl)phenol | alpha,alpha,alpha-Trifluoro-2,6-dinit

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

ET-20 | D2880 | SCHEMBL9316398 | 4-(Trifluoromethyl)-2, 6-dinitrophenol | A20434 | Phenol, 2, 6-dinitro-4-(trifluoromethyl)- | MFCD00194260 | 2, 6-Dinitro-4-trifluoromethylphenol | 2, 6-Dinitro-4-(trifluoromethyl)phenol | alpha, alpha, alpha-Trifluoro-2, 6-dinit

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])C(F)(F)F
• IUPAC Name: 2,6-dinitro-4-(trifluoromethyl)phenol
• InChIKey: FXZGYEWQIGIFMC-UHFFFAOYSA-N
• INCHI: 1S/C7H3F3N2O5/c8-7(9,10)3-1-4(11(14)15)6(13)5(2-3)12(16)17/h1-2,13H
• Isómeros SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])C(F)(F)F
• Peso molecular: 252.11
• Beilstein: 6(4)2153
• Reaxy-Rn: 2150046
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2150046&ln=

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: Dinitrophenols
• Alternative Parents: Trifluoromethylbenzenes Nitrobenzenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitrophenol - Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Alkyl halide - Organooxygen compound - Organonitrogen compound - Organofluoride - Alkyl fluoride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dinitrophenols. These are organic aromatic compounds containing a benzene that carries a single phenol group and exactly two nitro groups.
• 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 Toluene
• Peso molecular: 252.100 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 0
• Exact Mass: 251.999 Da
• Monoisotopic Mass: 251.999 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 299.000
• 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