4-(Chloromethyl)-2-(4-ethoxyphenyl)-5-methyl-1,3-oxazole - ≥98% , CAS No.932728-55-7

CAS: 932728-55-7 Cat. No.: C953652 Peso molecular: 251.71 PubChem CID: 44122758

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CCl
• IUPAC Name: 4-(chloromethyl)-2-(4-ethoxyphenyl)-5-methyl-1,3-oxazole
• InChIKey: MKQGEIDJLCDZOB-UHFFFAOYSA-N
• INCHI: 1S/C13H14ClNO2/c1-3-16-11-6-4-10(5-7-11)13-15-12(8-14)9(2)17-13/h4-7H,3,8H2,1-2H3
• Isómeros SMILES: CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CCl
• PubChem CID: 44122758
• Peso molecular: 251.71

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: Phenoxy compounds Phenol ethers 2,4,5-trisubstituted oxazoles Alkyl aryl ethers Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,3-oxazole - 2,4,5-trisubstituted 1,3-oxazole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Oxacycle - Ether - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Alkyl halide - Alkyl chloride - Organic oxygen 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: 251.710 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 251.071 Da
• Monoisotopic Mass: 251.071 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 231.000
• 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