4-bromo-2-chlorophenyl ethyl [(2H7)propylsulfanyl]phosphonate

• ChemBase ID: 176967
• Molecular Formular: C11H15BrClO3PS
• Molecular Mass: 373.630761
• Monoisotopic Mass: 371.93514165
• SMILES: c1c(ccc(c1Cl)OP(=O)(SCCC)OCC)Br
• Canonical SMILES: CCCSP(=O)(Oc1ccc(cc1Cl)Br)OCC
• InChI: InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3
• InChIKey: QYMMJNLHFKGANY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chlorophenyl ethyl [(^2H₇)propylsulfanyl]phosphonate
• IUPAC Traditional name: 4-bromo-2-chlorophenyl ethyl (^2H₇)propylsulfanylphosphonate
• Synonyms: Phosphorothioic Acid O-(4-Bromo-2-chlorophenyl) O-Ethyl S-(Propyl-d7) Ester; CGA 15324-d7; Calofos-d7; Carina-d7; Curacron-d7; Ictacron-d7; O-(4-Bromo-2-chlorophenyl) O-ethyl S-(propyl-d7) phosphorothioate-d7; Prowess-d7; Selecron-d7; Tambo-d7; Polycron-d7; Profenophos-d7; O-Ethyl-S-n-(propyl-d7)-O-(2-chloro-4-bromophenyl)thiophosphate; Profenofos-d7

Database IDs

• PubChem SID: 164232877
• PubChem CID: 71751797

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8756166
• LogD (pH = 7.4): 4.8756166
• Log P: 4.8756166
• Molar Refractivity: 80.8241 cm^3
• Polarizability: 32.147385 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7

DETAILS

Toronto Research Chemicals - P755882

A labelled broad-spectrum organophosphorous pesticide that is used widely in cotton fields for insect control.

REFERENCES

• Boholzer, F.: Proc. Br. Insect. Fung. Conf., 2, 659 (1975)
• Martin, T. et al.: J. Econ. Entamol., 96, 468 (1975)