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

CAS: 92-55-7 Cat. No.: N159185 Molecular Weight: 243.17 EC Number: 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

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

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488180282
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180282
• Canonical Smiles: 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
• Isomeric SMILES: CC(=O)OC(C1=CC=C(O1)[N+](=O)[O-])OC(=O)C
• RTECS: LU1940000
• Molecular Weight: 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
    • Class Furans
      • Subclass Nitrofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 91 °C
• Molecular Weight: 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