bis(2H3)methyl 3-methyl-4-nitrophenyl phosphate

• ChemBase ID: 168895
• Molecular Formular: C9H12NO6P
• Molecular Mass: 261.168441
• Monoisotopic Mass: 261.04022374
• SMILES: c1c(c(ccc1OP(=O)(OC)OC)[N+](=O)[O-])C
• Canonical SMILES: COP(=O)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC
• InChI: InChI=1S/C9H12NO6P/c1-7-6-8(4-5-9(7)10(11)12)16-17(13,14-2)15-3/h4-6H,1-3H3
• InChIKey: MJNAIAPNXYJWCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(^2H₃)methyl 3-methyl-4-nitrophenyl phosphate
• IUPAC Traditional name: bis(^2H₃)methyl 3-methyl-4-nitrophenyl phosphate
• Synonyms: Dimethylphosphoric Acid 3-Methyl-4-nitrophenyl Ester; Dimethylphosphoric Acid 4-Nitro-m-tolyl Ester; 4-Nitro-m-cresol Dimethyl Phosphate; 3-Methyldimethylparaoxon; BAY 42247; Dimethyl 3-Methyl-4-nitrophenyl Phosphate; Dimethyl 4-Nitro-m-tolyl Phosphate; Fenitrooxone; Fenitrothion Oxon; Fenitrothion Oxygen Analog; Metaoxon; O,O-Dimethyl O-(3-Methyl-4-nitrophenyl) Phosphate; O,O-Dimethyl O-(3-Methyl-4-nitrophenyl)phosphorate; Oxo-Sumithion; Sumioxon; Sumioxone; Fenitrooxon-d6

Database IDs

• CAS Number: 1185155-54-7
• PubChem SID: 162263027
• PubChem CID: 45039248

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2251425
• LogD (pH = 7.4): 2.2251425
• Log P: 2.2251425
• Molar Refractivity: 60.2423 cm^3
• Polarizability: 23.194622 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F247802

Fenitrooxon is an organophosphorus insecticide.

REFERENCES

• Ellman, G., et al.: Biochem. Pharmacol., 7, 88 (1961)
• Matthews, W., et al.: Pesticide Sci., 30, 21 (1961)
• Escartin, E., et al.: Environ. Toxicol. Chem., 15, 915 (1961)
• Barata, C., et al.: Toxicology, 66, 125 (1961)