2-(4-Methoxyphenyl)benzo[d]oxazole - ≥95%(GC)(T) , CAS No.838-34-6

CAS: 838-34-6 Cat. No.: B770495 Molecular Weight: 225.25 EC Number: 979-709-0

GRADE & PURITY ≥95%(GC)(T)

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Specifications & Purity

≥95%(GC)(T)

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥95%(GC)(T)

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C2=NC3=CC=CC=C3O2
• InChIKey: RAPOAMGKAJWGHU-UHFFFAOYSA-N
• INCHI: 1S/C14H11NO2/c1-16-11-8-6-10(7-9-11)14-15-12-4-2-3-5-13(12)17-14/h2-9H,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)C2=NC3=CC=CC=C3O2
• Molecular Weight: 225.25

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: Benzoxazoles Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,3-oxazole - Benzoxazole - Anisole - Phenol ether - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Oxacycle - Azacycle - Ether - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic 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

• Melt Point(°C): 98 °C
• Molecular Weight: 225.240 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 225.079 Da
• Monoisotopic Mass: 225.079 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 251.000
• 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