dimethyl 3-methyl-4-(methylsulfanyl)phenyl phosphate

• ChemBase ID: 168932
• Molecular Formular: C10H15O4PS
• Molecular Mass: 262.262461
• Monoisotopic Mass: 262.04286659
• SMILES: c1cc(c(cc1OP(=O)(OC)OC)C)SC
• Canonical SMILES: CSc1ccc(cc1C)OP(=O)(OC)OC
• InChI: InChI=1S/C10H15O4PS/c1-8-7-9(5-6-10(8)16-4)14-15(11,12-2)13-3/h5-7H,1-4H3
• InChIKey: ZNRZGJAHNMGWQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl 3-methyl-4-(methylsulfanyl)phenyl phosphate
• IUPAC Traditional name: dimethyl 3-methyl-4-(methylsulfanyl)phenyl phosphate
• Synonyms: Phosphoric Acid Dimethyl 3-methyl-4-(methylthio)phenyl Ester; Phosphoric Acid Dimethyl 4-(Methylthio)-m-tolyl Ester; Bayoxon; Fenoxon; Fenthion Oxon; Fenthoxon

Database IDs

• CAS Number: 6552-12-1
• PubChem SID: 162263064
• PubChem CID: 23046

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9133754
• LogD (pH = 7.4): 2.9133754
• Log P: 2.9133754
• Molar Refractivity: 65.6765 cm^3
• Polarizability: 26.041445 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Colourless Oil

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - F279000

A major metabolite of Fenthion (FEN). It is used as organophosphorus pesticides.

REFERENCES

• Buratti, F., et al.: Toxicol. Lett., 167, 245 (2006)
• Buratti, F., et al.: Drug Metab. Dispos., 33, 295 (2006)
• Buratti, F., et al.: Toxicology, 241, 33 (2006)