(2H3)methyl 3-methyl-4-nitrophenyl (2H3)methoxy(sulfanylidene)phosphonite

• ChemBase ID: 168896
• Molecular Formular: C9H12NO5PS
• Molecular Mass: 277.234041
• Monoisotopic Mass: 277.01738012
• SMILES: c1c(c(ccc1OP(=S)(OC)OC)[N+](=O)[O-])C
• Canonical SMILES: COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC
• InChI: InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3
• InChIKey: ZNOLGFHPUIJIMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl 3-methyl-4-nitrophenyl (^2H₃)methoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: (^2H₃)methyl 3-methyl-4-nitrophenyl (^2H₃)methoxy(sulfanylidene)phosphonite
• Synonyms: Phosphorothioic Acid O,O-Dimethyl-d6 O-(3-Methyl-4-nitrophenyl)ester; MEP-d6; Methation-d6; Bayer 41831-d6; Fenitrothion-d6

Database IDs

• CAS Number: 203645-59-4
• PubChem SID: 162263028
• PubChem CID: 45039249

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.115012
• LogD (pH = 7.4): 3.115012
• Log P: 3.115012
• Molar Refractivity: 68.2332 cm^3
• Polarizability: 26.466465 Å^3
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Oil
• Boiling Point: 118°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - F247852

Insecticide.

REFERENCES

• Nishizawa, Y., et al.: Agric. Biol. Chem., 25, 605 (1961)