Ethyl 1,2-Benzisoxazole-3-carboxylate - ≥98% , CAS No.57764-49-5

CAS: 57764-49-5 Cat. No.: E156495 Peso molecular: 191.19

GRADE & PURITY ≥98%

Synonyms

DS-0749 | Ethyl 1,2-Benzisoxazole-3-carboxylate | Ethyl benzisoxazole-3-carboxylate | DTXSID00557044 | ethyl benzo[d]isoxazole-3-carboxylate | ethyl 1,2-benzoisoxazole-3-carboxylate | 3-Ethoxycarbonyl-1,2-benzisoxazole | E0731 | 1,2-Benzisoxazole-3-carbox

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

DS-0749 | Ethyl 1, 2-Benzisoxazole-3-carboxylate | Ethyl benzisoxazole-3-carboxylate | DTXSID00557044 | ethyl benzo[d]isoxazole-3-carboxylate | ethyl 1, 2-benzoisoxazole-3-carboxylate | 3-Ethoxycarbonyl-1, 2-benzisoxazole | E0731 | 1, 2-Benzisoxazole-3-carbox

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504767592
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767592
• Sonrisas canónicas: CCOC(=O)C1=NOC2=CC=CC=C21
• IUPAC Name: ethyl 1,2-benzoxazole-3-carboxylate
• InChIKey: IRTACBSCHHOIPA-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO3/c1-2-13-10(12)9-7-5-3-4-6-8(7)14-11-9/h3-6H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C1=NOC2=CC=CC=C21
• Peso molecular: 191.19
• Reaxy-Rn: 978229
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=978229&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzisoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzisoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzisoxazoles
• Alternative Parents: Benzenoids Isoxazoles Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzisoxazole - Benzenoid - Azole - Isoxazole - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzisoxazoles. These are aromatic compounds containing a benzene ring fused to an isoxazole ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen 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

Propiedades químicas y físicas

• Punto de fusión (°C): 59 °C
• Peso molecular: 191.180 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 191.058 Da
• Monoisotopic Mass: 191.058 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 219.000
• 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