Ethyl 5-nitrobenzofuran-2-carboxylate - ≥97%(GC) , CAS No.69604-00-8

CAS: 69604-00-8 Cat. No.: E136014 Formula: C₁₁H₉NO₅ Peso molecolare: 235.19

GRADE & PURITY ≥97%(GC)

Synonyms

2-Benzofurancarboxylic acid, 5-nitro-, ethyl ester | Ethyl 5-nitrobenzo[b]furan-2-carboxylate | SCHEMBL2249264 | A836478 | ATHBGWVHAWGMAL-UHFFFAOYSA-N | DTXSID50989694 | Ethyl 5-nitrobenzofuran-2-carboxylate, 97% | 5-NITROBENZO[B]FURAN-2-CARBOXYLIC ACID E

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

2-Benzofurancarboxylic acid, 5-nitro-, ethyl ester | Ethyl 5-nitrobenzo[b]furan-2-carboxylate | SCHEMBL2249264 | A836478 | ATHBGWVHAWGMAL-UHFFFAOYSA-N | DTXSID50989694 | Ethyl 5-nitrobenzofuran-2-carboxylate, 97% | 5-NITROBENZO[B]FURAN-2-CARBOXYLIC ACID E

Specifiche e purezza

≥97%(GC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%(GC)

Nomi e identificatori

Pubchem Sid

488191808

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191808

Sorrisi canonici

CCOC(=O)C1=CC2=C(O1)C=CC(=C2)[N+](=O)[O-]

IUPAC Name

ethyl 5-nitro-1-benzofuran-2-carboxylate

InChIKey

ATHBGWVHAWGMAL-UHFFFAOYSA-N

INCHI

1S/C11H9NO5/c1-2-16-11(13)10-6-7-5-8(12(14)15)3-4-9(7)17-10/h3-6H,2H2,1H3

Isomeri SMILES

CCOC(=O)C1=CC2=C(O1)C=CC(=C2)[N+](=O)[O-]

WGK Germania

3

Peso molecolare

235.19

Reaxy-Rn

224977

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=224977&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Furoic acid esters Nitroaromatic compounds Benzenoids 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 oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furoic acid ester - Benzofuran - Furoic acid or derivatives - Nitroaromatic compound - Benzenoid - Furan - 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 - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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

• Solubilità: Slightly soluble in Acetone
• Punto di fusione (°C): 153 °C
• Peso molecolare: 235.190 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 235.048 Da
• Monoisotopic Mass: 235.048 Da
• Topological Polar Surface Area: 85.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 313.000
• 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

Domande frequenti

What is the purity of this product, and how is it determined?

This product is supplied at ≥97% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 69604-00-8, the molecular formula is C11H9NO5, and the molecular weight is 235.19 g/mol. InChIKey ATHBGWVHAWGMAL-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.