diethyl 5-phenyl-1,2-oxazol-3-yl phosphate

• ChemBase ID: 287299
• Molecular Formular: C13H16NO5P
• Molecular Mass: 297.243601
• Monoisotopic Mass: 297.07660925
• SMILES: O=P(OCC)(Oc1noc(c2ccccc2)c1)OCC
• Canonical SMILES: CCOP(=O)(Oc1noc(c1)c1ccccc1)OCC
• InChI: InChI=1S/C13H16NO5P/c1-3-16-20(15,17-4-2)19-13-10-12(18-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
• InChIKey: VLBRWDJSOHOVGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl 5-phenyl-1,2-oxazol-3-yl phosphate
• IUPAC Traditional name: diethyl 5-phenyl-1,2-oxazol-3-yl phosphate
• Synonyms: Diethyl (5-phenylisoxazol-3-yl) phosphate

Database IDs

• CAS Number: 32306-29-9
• PubChem SID: 180672830
• PubChem CID: 154897

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0115821
• LogD (pH = 7.4): 3.0115821
• Log P: 3.0115821
• Molar Refractivity: 74.1428 cm^3
• Polarizability: 30.006214 Å^3
• Polar Surface Area: 70.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%