5-Nitro-2-furaldehyde Diacetate - ≥97% , CAS No.92-55-7

CAS: 92-55-7 Cat. No.: N159185 Peso molecular: 243.17 Número EC: 202-166-1

GRADE & PURITY ≥97%

Synonyms

UNII-7X0X1KNE3Q | DS-6423 | MFCD00003244 | EINECS 202-166-1 | 5-Nitrofurfural Diacetyl Acetal | 5-Nitrofurfurylidene diacetate | Methanediol, (5-nitro-2-furanyl)-, diacetate (ester) (8CI,9CI); 2-(Diacetoxymethyl)-5-nitrofuran | Nitrofural impurity B | 5-N

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

UNII-7X0X1KNE3Q | DS-6423 | MFCD00003244 | EINECS 202-166-1 | 5-Nitrofurfural Diacetyl Acetal | 5-Nitrofurfurylidene diacetate | Methanediol, (5-nitro-2-furanyl)-, diacetate (ester) (8CI, 9CI); 2-(Diacetoxymethyl)-5-nitrofuran | Nitrofural impurity B | 5-N

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488180282
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180282
• Sonrisas canónicas: CC(=O)OC(C1=CC=C(O1)[N+](=O)[O-])OC(=O)C
• IUPAC Name: [acetyloxy-(5-nitrofuran-2-yl)methyl] acetate
• InChIKey: HSXKWKJCZNRMJO-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO7/c1-5(11)15-9(16-6(2)12)7-3-4-8(17-7)10(13)14/h3-4,9H,1-2H3
• Isómeros SMILES: CC(=O)OC(C1=CC=C(O1)[N+](=O)[O-])OC(=O)C
• RTECS: LU1940000
• Peso molecular: 243.17
• Reaxy-Rn: 255089
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=255089&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Furans
      • Subclass Nitrofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Furans
• Subclass: Nitrofurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrofurans
• Alternative Parents: Nitroaromatic compounds Dicarboxylic acids and derivatives Heteroaromatic compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - 2-nitrofuran - Dicarboxylic acid or derivatives - Heteroaromatic compound - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Acetal - Oxacycle - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrofurans. These are compounds containing a furan ring which bears 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

• Punto de fusión (°C): 91 °C
• Peso molecular: 243.170 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 243.038 Da
• Monoisotopic Mass: 243.038 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 308.000
• 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