2-Phenyl-5-oxazolone - ≥97% , CAS No.1199-01-5

CAS: 1199-01-5 Cat. No.: P124644 Molecular Weight: 161.16 EC Number: 214-840-2

GRADE & PURITY ≥97%

Synonyms

DTXSID0061612 | FT-0613343 | NCIOpen2_000906 | NSC 79500 | 2-phenyl-4,5-dihydro-1,3-oxazol-5-one | 2-phenyloxazol-5-one | 2-Phenyl-5(4H)-Oxazolone | AKOS000369724 | SCHEMBL135941 | 2-phenyloxazol-5(4H)-one;2-PHENYL-4H-OXAZOL-5-ONE | A18124 | MFCD00014517

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Application

2-Phenyl-5-oxazolone is a reagent used as a masked glycine equivalent and for the formation of heterocyclic structures, it can be used to produce 4-benzylidene-2-phenyl-4H-oxazol-5-one.

Specifications

Synonyms

DTXSID0061612 | FT-0613343 | NCIOpen2_000906 | NSC 79500 | 2-phenyl-4, 5-dihydro-1, 3-oxazol-5-one | 2-phenyloxazol-5-one | 2-Phenyl-5(4H)-Oxazolone | AKOS000369724 | SCHEMBL135941 | 2-phenyloxazol-5(4H)-one;2-PHENYL-4H-OXAZOL-5-ONE | A18124 | MFCD00014517

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(=O)OC(=N1)C2=CC=CC=C2
• IUPAC Name: 2-phenyl-4H-1,3-oxazol-5-one
• InChIKey: QKCKCXFWENOGER-UHFFFAOYSA-N
• INCHI: 1S/C9H7NO2/c11-8-6-10-9(12-8)7-4-2-1-3-5-7/h1-5H,6H2
• Isomeric SMILES: C1C(=O)OC(=N1)C2=CC=CC=C2
• Molecular Weight: 161.16
• Reaxy-Rn: 128465
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=128465&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Benzene and substituted derivatives Oxazolines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Monocyclic benzene moiety - Benzenoid - Oxazoline - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Oxacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• External Descriptors: 1,3-oxazoles

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

• Solubility: Soluble in most common organic solvents.
• Sensitivity: Air Sensitive
• Melt Point(°C): 89-92°C
• Molecular Weight: 161.160 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 161.048 Da
• Monoisotopic Mass: 161.048 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 217.000
• 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