dimethyl {[(methylcarbamoyl)methyl]sulfanyl}phosphonate

• ChemBase ID: 128723
• Molecular Formular: C5H12NO4PS
• Molecular Mass: 213.191841
• Monoisotopic Mass: 213.0224655
• SMILES: O=C(NC)CSP(=O)(OC)OC
• Canonical SMILES: CNC(=O)CSP(=O)(OC)OC
• InChI: InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)
• InChIKey: PZXOQEXFMJCDPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl {[(methylcarbamoyl)methyl]sulfanyl}phosphonate
• IUPAC Traditional name: omethoate
• Synonyms: Phosphorothioic Acid O,O-dimethyl S-[2-(methylamino)-2-oxoethyl]ester; Dimethoate O-Analog; Dimethoate Oxon; Folimat; PO-Dimethoate; Spraymate L 1700; BAY 45432; Bayer 45432; Dimethoxon; O,O-Dimethyl S-methylcarbamoylmethyl phosphorothioate; Omethoate; Omethoate; 氧乐果

Database IDs

• CAS Number: 1113-02-6
• EC Number: 214-197-8
• MDL Number: MFCD00055441
• Beilstein Number: 1785256
• PubChem SID: 162223029
• PubChem CID: 14210
• CHEBI ID: 38730
• Chemspider ID: 13574
• KEGG ID: C18662
• Wikipedia Title: Omethoate

CALCULATED PROPERTIES

• Acid pKa: 15.455829
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5482093
• LogD (pH = 7.4): -0.5482093
• Log P: -0.5482093
• Molar Refractivity: 47.3456 cm^3
• Polarizability: 19.12775 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 100 °C; 212 °F

Safety Information

• RTECS: TF8050000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 21-25-50
• Safety Statements: 23-36/37-45-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H311-H400
• GHS Precautionary statements: P264-P273-P280-P301 + P310-P312
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C5H12NO4PS

DETAILS

Sigma Aldrich - 36181

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

Toronto Research Chemicals - O635500

Insecticidal, acaricidal, and fungicidal combinations of carboxamides and other pesticides.

REFERENCES

• Dugo, G., et al.: Food Chem., 16, 435 (2005)
• Caldas, E., et al.: Toxicology, 222, 132 (2005)
• Cabras, P., et al.: J. Agric. Food Chem., 45, 2244 (2005)
• Wilkinson, C., et al.: Regul. Toxicol. Pharmacol., 31, 30 (2005)