Ethyl 5-(3-chlorophenyl)oxazole-2-carboxylate - ≥98% , CAS No.400715-69-7

CAS: 400715-69-7 Cat. No.: E193227 Peso molecular: 251.67

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504769211
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769211
• Sonrisas canónicas: CCOC(=O)C1=NC=C(O1)C2=CC(=CC=C2)Cl
• IUPAC Name: ethyl 5-(3-chlorophenyl)-1,3-oxazole-2-carboxylate
• InChIKey: VAKMSXIMRSCPQU-UHFFFAOYSA-N
• INCHI: 1S/C12H10ClNO3/c1-2-16-12(15)11-14-7-10(17-11)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3
• Isómeros SMILES: CCOC(=O)C1=NC=C(O1)C2=CC(=CC=C2)Cl
• Peso molecular: 251.67
• Reaxy-Rn: 14635584
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14635584&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl-1,3-oxazoles
• Alternative Parents: Chlorobenzenes 2,5-disubstituted oxazoles Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,3-oxazole - 2,5-disubstituted 1,3-oxazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Azacycle - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.
• 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

• Peso molecular: 251.660 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 251.035 Da
• Monoisotopic Mass: 251.035 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 274.000
• 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