1-(Difluoromethoxy)-3-fluoro-2-nitro-benzene - ≥97% , CAS No.1214336-89-6

CAS: 1214336-89-6 Cat. No.: D1013418 Peso molecular: 207.11 PubChem CID: 46311590

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C(=C1)F)[N+](=O)[O-])OC(F)F
• IUPAC Name: 1-(difluoromethoxy)-3-fluoro-2-nitrobenzene
• InChIKey: WSPXZNIADKYBDH-UHFFFAOYSA-N
• INCHI: 1S/C7H4F3NO3/c8-4-2-1-3-5(14-7(9)10)6(4)11(12)13/h1-3,7H
• Isómeros SMILES: C1=CC(=C(C(=C1)F)[N+](=O)[O-])OC(F)F
• PubChem CID: 46311590
• Peso molecular: 207.11

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: Nitrophenyl ethers
• Alternative Parents: Phenoxy compounds Phenol ethers Nitroaromatic compounds Fluorobenzenes Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Alkyl fluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Phenol ether - Phenoxy compound - Nitroaromatic compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - 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 - Organic oxygen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic nitrogen compound - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic salt - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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: 207.110 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 207.014 Da
• Monoisotopic Mass: 207.014 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 209.000
• 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