2-(3-Methoxy-phenyl)-oxazole-4-carbaldehyde - ≥95% , CAS No.885272-93-5

CAS: 885272-93-5 Cat. No.: M1025029 Molecular Weight: 203.190

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC(=C1)C2=NC(=CO2)C=O
• IUPAC Name: 2-(3-methoxyphenyl)-1,3-oxazole-4-carbaldehyde
• InChIKey: YDMNLGWLOAPWIM-UHFFFAOYSA-N
• INCHI: 1S/C11H9NO3/c1-14-10-4-2-3-8(5-10)11-12-9(6-13)7-15-11/h2-7H,1H3
• Molecular Weight: 203.190

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl-1,3-oxazoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Aryl-aldehydes Alkyl aryl ethers 2,4-disubstituted oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,3-oxazole - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - 2,4-disubstituted 1,3-oxazole - Alkyl aryl ether - Aryl-aldehyde - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Ether - Azacycle - Oxacycle - Aldehyde - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 203.190 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 203.058 Da
• Monoisotopic Mass: 203.058 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 222.000
• 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