3-(2,2-Difluoroethoxy)-5-nitroaniline - ≥95% , CAS No.832738-23-5

CAS: 832738-23-5 Cat. No.: D995188 Formula: C₈H₈F₂N₂O₃ Peso molecolare: 218.16 PubChem CID: 7019293

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

C1=C(C=C(C=C1[N+](=O)[O-])OCC(F)F)N

IUPAC Name

3-(2,2-difluoroethoxy)-5-nitroaniline

InChIKey

NKVLRUWGBCMVPU-UHFFFAOYSA-N

INCHI

1S/C8H8F2N2O3/c9-8(10)4-15-7-2-5(11)1-6(3-7)12(13)14/h1-3,8H,4,11H2

Isomeri SMILES

C1=C(C=C(C=C1[N+](=O)[O-])OCC(F)F)N

PubChem CID

7019293

Peso molecolare

218.16

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Aminophenyl ethers Phenoxy compounds Nitroaromatic compounds Aniline and substituted anilines Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organofluorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Aminophenyl ether - Phenoxy compound - Nitroaromatic compound - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic zwitterion - Primary amine - Organic salt - Organooxygen compound - Organonitrogen compound - Organofluoride - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organic oxygen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 218.160 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 218.05 Da
• Monoisotopic Mass: 218.05 Da
• Topological Polar Surface Area: 81.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 222.000
• 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