Ethyl 4-formyl-1h-pyrrole-2-carboxylate - ≥97% , CAS No.7126-57-0

CAS: 7126-57-0 Cat. No.: E134731 Peso molecular: 167.16 Número EC: 809-999-5

GRADE & PURITY ≥97%

Synonyms

Ethyl 4-formylpyrrole-2-carboxylate, 97% | 4-Formylpyrrole-2-carboxylic acid ethyl ester | EN300-97856 | Ethyl 4-formyl-2-pyrrolecarboxylate | NSC272668 | NSC-272668 | A837138 | AB20782 | ethyl4-formyl-1H-pyrrole-2-carboxylate | 4-formyl-1H-pyrrole-2-carb

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Ethyl 4-formylpyrrole-2-carboxylate, 97% | 4-Formylpyrrole-2-carboxylic acid ethyl ester | EN300-97856 | Ethyl 4-formyl-2-pyrrolecarboxylate | NSC272668 | NSC-272668 | A837138 | AB20782 | ethyl4-formyl-1H-pyrrole-2-carboxylate | 4-formyl-1H-pyrrole-2-carb

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488189492
• Sonrisas canónicas: CCOC(=O)C1=CC(=CN1)C=O
• IUPAC Name: ethyl 4-formyl-1H-pyrrole-2-carboxylate
• InChIKey: WVSAWXIWWNJTAV-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO3/c1-2-12-8(11)7-3-6(5-10)4-9-7/h3-5,9H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C1=CC(=CN1)C=O
• WGK Alemania: 3
• Peso molecular: 167.16
• Reaxy-Rn: 473842
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=473842&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrroles
      • Subclass Pyrrole carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrroles
• Subclass: Pyrrole carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrole carboxylic acids and derivatives
• Alternative Parents: Aryl-aldehydes Substituted pyrroles Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrole-2-carboxylic acid or derivatives - Aryl-aldehyde - Substituted pyrrole - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aldehyde - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrrole ring bearing a carboxyl group (or a derivative thereof).
• 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

Propiedades químicas y físicas

• Solubilidad: Miscible with ethyl acetate.
• Punto de fusión (°C): 101-105℃
• Peso molecular: 167.160 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 167.058 Da
• Monoisotopic Mass: 167.058 Da
• Topological Polar Surface Area: 59.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 181.000
• 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