4,5-dihydro-1,3-oxazole

• ChemBase ID: 128771
• Molecular Formular: C3H5NO
• Molecular Mass: 71.0779
• Monoisotopic Mass: 71.03711379
• SMILES: N1=COCC1
• Canonical SMILES: C1COC=N1
• InChI: InChI=1S/C3H5NO/c1-2-5-3-4-1/h3H,1-2H2
• InChIKey: IMSODMZESSGVBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: oxazoline
• Synonyms: 4,5-Dihydrooxazole; 2-Oxazoline; 1,3-oxazoline; dihydrooxazole; Oxazoline

Database IDs

• CAS Number: 504-77-8; 27341-52-2
• PubChem SID: 162223075
• PubChem CID: 68157
• Chemspider ID: 61465
• Wikipedia Title: Oxazoline

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.1332846
• LogD (pH = 7.4): -0.094916165
• Log P: -0.0944044
• Molar Refractivity: 18.176 cm^3
• Polarizability: 6.9712677 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%

DETAILS

Toronto Research Chemicals - O846550

Used for the preparation of 2,4-Diaryloxazolines, as insecticides and acaricides.

REFERENCES

• Maga, J.A., et al.: J. Agri. Food Chem., 26, 1049 (1978)