2,2-Difluoro-2-(4-nitrophenyl)acetic acid - ≥97% , CAS No.206360-56-7

CAS: 206360-56-7 Cat. No.: D182666 Peso molecular: 217.1 Número EC: 967-910-6

GRADE & PURITY ≥97%

Synonyms

2,2-Difluoro-2-(4-nitrophenyl)aceticAcid | DTXSID40674825 | AC1482 | A879522 | Difluoro-(4-nitro-phenyl)-acetic acid | Difluoro(4-nitrophenyl)acetic acid | SCHEMBL522267 | AKOS015852687 | AC-29791 | SY038868 | AMY20133 | RZESONLWCQFNHX-UHFFFAOYSA-N | EN30

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2, 2-Difluoro-2-(4-nitrophenyl)aceticAcid | DTXSID40674825 | AC1482 | A879522 | Difluoro-(4-nitro-phenyl)-acetic acid | Difluoro(4-nitrophenyl)acetic acid | SCHEMBL522267 | AKOS015852687 | AC-29791 | SY038868 | AMY20133 | RZESONLWCQFNHX-UHFFFAOYSA-N | EN30

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C(C(=O)O)(F)F)[N+](=O)[O-]
• IUPAC Name: 2,2-difluoro-2-(4-nitrophenyl)acetic acid
• InChIKey: RZESONLWCQFNHX-UHFFFAOYSA-N
• INCHI: 1S/C8H5F2NO4/c9-8(10,7(12)13)5-1-3-6(4-2-5)11(14)15/h1-4H,(H,12,13)
• Isómeros SMILES: C1=CC(=CC=C1C(C(=O)O)(F)F)[N+](=O)[O-]
• Peso molecular: 217.1
• Reaxy-Rn: 7995494
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7995494&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 Alpha-halocarboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organofluoride - Organic oxygen compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Alkyl halide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Alkyl fluoride - Organic salt - 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: 217.130 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 217.019 Da
• Monoisotopic Mass: 217.019 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 268.000
• 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