4-bromo-2-chlorophenyl ethyl (propylsulfanyl)phosphonate

• ChemBase ID: 157768
• Molecular Formular: C11H15BrClO3PS
• Molecular Mass: 373.630761
• Monoisotopic Mass: 371.93514165
• SMILES: CCCSP(=O)(OCC)Oc1ccc(cc1Cl)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 (propylsulfanyl)phosphonate
• IUPAC Traditional name: profenofos
• Synonyms: Profenofos; Phosphorothioic Acid O-(4-Bromo-2-chlorophenyl) O-Ethyl S-Propyl Ester; CGA 15324; Calofos; Carina; Curacron; Ictacron; O-(4-Bromo-2-chlorophenyl) O-ethyl S-propyl phosphorothioate; Prowess; Selecron; Tambo; Polycron; Profenophos; O-Ethyl-S-n-propyl-O-(2-chloro-4-bromophenyl)thiophosphate; Profenofos; 丙溴磷

Database IDs

• CAS Number: 41198-08-7
• EC Number: 255-255-2
• MDL Number: MFCD00078736
• Beilstein Number: 2150258
• PubChem SID: 24899083; 24869158; 162251905
• PubChem CID: 38779

CALCULATED PROPERTIES

• 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: 32.149982 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TE6975000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2810; 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 20/21/22-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2810 6.1/PG 2; UN 2811 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C11H15BrClO3PS

DETAILS

Sigma Aldrich - 45632

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - P755880

A 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)