ethyl 5-phenyl-1,2-oxazol-3-yl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 127922
• Molecular Formular: C13H16NO4PS
• Molecular Mass: 313.309201
• Monoisotopic Mass: 313.05376563
• SMILES: S=P(Oc1noc(c2ccccc2)c1)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1noc(c1)c1ccccc1)OCC
• InChI: InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
• InChIKey: SDMSCIWHRZJSRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-phenyl-1,2-oxazol-3-yl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: isoxathion
• Synonyms: ? O,O-Diethyl O-5-phenyl-1,2-oxazol-3-yl phosphorothioate; ? O,O-Diethyl O-(5-phenyl-3-isoxazolyl) phosphorothioate; Isoxathion

Database IDs

• CAS Number: 18854-01-8
• PubChem SID: 162222239
• PubChem CID: 29307
• CHEBI ID: 34801
• Chemspider ID: 27255
• KEGG ID: C14580
• Unique Ingredient Identifier: IRA3YFG6CX
• Wikipedia Title: Isoxathion

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9014516
• LogD (pH = 7.4): 3.9014516
• Log P: 3.9014516
• Molar Refractivity: 82.1337 cm^3
• Polarizability: 33.37903 Å^3
• Polar Surface Area: 53.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellowish liquid