2-tert-butylpyrimidin-5-yl propan-2-yl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 157092
• Molecular Formular: C13H23N2O3PS
• Molecular Mass: 318.372081
• Monoisotopic Mass: 318.11670024
• SMILES: CCOP(=S)(Oc1cnc(nc1)C(C)(C)C)OC(C)C
• Canonical SMILES: CCOP(=S)(Oc1cnc(nc1)C(C)(C)C)OC(C)C
• InChI: InChI=1S/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3
• InChIKey: AWYOMXWDGWUJHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylpyrimidin-5-yl propan-2-yl ethoxy(sulfanylidene)phosphonite; 2-tert-butylpyrimidin-5-yl ethyl (propan-2-yloxy)(sulfanylidene)phosphonite
• IUPAC Traditional name: phostebupirim; 2-tert-butylpyrimidin-5-yl ethyl isopropoxy(sulfanylidene)phosphonite
• Synonyms: Tebupirimfos; Phosphorothioic Acid O-[2-(1,1-Dimethylethyl)-5-pyrimidinyl] O-Ethyl O-(1-Methylethyl) Ester; BAY-MAT 7484; MAT 7484; Phostebupirim; Tebupirimphos; Tebupirimfos; 丁基嘧啶磷

Database IDs

• CAS Number: 96182-53-5
• MDL Number: MFCD01742641
• PubChem SID: 24869738; 162251229
• PubChem CID: 93516

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.365362
• LogD (pH = 7.4): 4.365367
• Log P: 4.365367
• Molar Refractivity: 84.7744 cm^3
• Polarizability: 33.79107 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TF8750000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26/27/28-50/53
• Safety Statements: 28-36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H400
• GHS Precautionary statements: P260-P264-P273-P280-P284-P302 + P350
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2810 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H23N2O3PS

DETAILS

Sigma Aldrich - 31599

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

Toronto Research Chemicals - T013600

Tebupirimfos is an organophosphorous insecticide developped for soil application.

REFERENCES

• Hartwig, J.M.F. et al.: Bright. Crop. Prot. Conf. Pest Dis., 1, 35 (1992)
• Kuhar, T. et al.: Pest. Outlook, 14, 265 (1992)