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

CAS: 943-37-3 Cat. No.: E331028 Fórmula: C₇H₇NO₅ Peso molecular: 185.13 Número CE: 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

Sinónimos

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

Especificações e pureza

≥96%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥96%

Nomes e identificadores

Pubchem Sid

488184528

Sorrisos canónicos

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

SMILES isoméricas

CCOC(=O)C1=CC=C(O1)[N+](=O)[O-]

Peso molecular

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
    • Classe Furans
      • Subclass Furoic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrição: 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

Propriedades químicas e físicas

• Ponto de fusão (°C): 98-101℃
• Peso molecular: 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