Ethyl 5-nitro-2-furoate - ≥96% , CAS No.943-37-3

CAS: 943-37-3 Cat. No.: E331028 Molecular Weight: 185.13 EC Number: 213-400-7

GRADE & PURITY ≥96%

Synonyms

NSC54255 | 2-Furoic acid, 5-nitro-, ethyl ester | Ethyl 5-nitro-2-furoate | NSC38652 | NSC-38652 | SCHEMBL1167414 | ethyl 5-nitro-2-furancarboxylate | 4(1H)-Pyrimidinone, 2,6-dimethyl- | ethyl 5-nitrofuran-2-carboxylate | F0191-0153 | BRN 0181268 | 4-Hydr

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC54255 | 2-Furoic acid, 5-nitro-, ethyl ester | Ethyl 5-nitro-2-furoate | NSC38652 | NSC-38652 | SCHEMBL1167414 | ethyl 5-nitro-2-furancarboxylate | 4(1H)-Pyrimidinone, 2, 6-dimethyl- | ethyl 5-nitrofuran-2-carboxylate | F0191-0153 | BRN 0181268 | 4-Hydr

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488184528
• Canonical Smiles: CCOC(=O)C1=CC=C(O1)[N+](=O)[O-]
• IUPAC Name: ethyl 5-nitrofuran-2-carboxylate
• InChIKey: JMNXLAQKIHVFIC-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO5/c1-2-12-7(9)5-3-4-6(13-5)8(10)11/h3-4H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CC=C(O1)[N+](=O)[O-]
• Molecular Weight: 185.13
• Reaxy-Rn: 181268
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=181268&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Furoic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Furoic acid and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Furoic acid esters
• Alternative Parents: Nitrofurans Nitroaromatic compounds Heteroaromatic compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furoic acid ester - Nitroaromatic compound - 2-nitrofuran - Heteroaromatic compound - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - 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 - Oxacycle - Organooxygen compound - Organonitrogen compound - Organic zwitterion - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.
• 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

Chemical and Physical Properties

• Melt Point(°C): 98-101℃
• Molecular Weight: 185.130 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 185.032 Da
• Monoisotopic Mass: 185.032 Da
• Topological Polar Surface Area: 85.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 211.000
• 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