[ethoxy(4-methanesulfinyl-3-methylphenoxy)phosphoryl](propan-2-yl)amine

• ChemBase ID: 158015
• Molecular Formular: C13H22NO4PS
• Molecular Mass: 319.356841
• Monoisotopic Mass: 319.10071582
• SMILES: CCOP(=O)(NC(C)C)Oc1ccc(c(c1)C)S(=O)C
• Canonical SMILES: CCOP(=O)(Oc1ccc(c(c1)C)S(=O)C)NC(C)C
• InChI: InChI=1S/C13H22NO4PS/c1-6-17-19(15,14-10(2)3)18-12-7-8-13(20(5)16)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)
• InChIKey: LUQMWGMGWJEGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [ethoxy(4-methanesulfinyl-3-methylphenoxy)phosphoryl](propan-2-yl)amine
• IUPAC Traditional name: [ethoxy(4-methanesulfinyl-3-methylphenoxy)phosphoryl](isopropyl)amine
• Synonyms: Fenamiphos-sulfoxide; N-(1-Methylethyl)phosphoramidic Acid Ethyl 3-Methyl-4-(methylsulfinyl)phenyl Ester; Isopropylphosphoramidic Acid Ethyl 4-(Ethylsulfinyl)-m-tolyl Ester; Bay 68138 Sulfoxide; O-Ethyl O-[4-(Methylsulfinyl)-m-tolyl]isopropylphosphoramidate; Fenamiphos Sulfoxide; 苯线磷亚砜

Database IDs

• CAS Number: 31972-43-7
• MDL Number: MFCD00155397
• Beilstein Number: 2390888
• PubChem SID: 24870019; 162252151; 24897392
• PubChem CID: 36027

CALCULATED PROPERTIES

• Acid pKa: 10.538496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4195997
• LogD (pH = 7.4): 1.4193236
• Log P: 1.4196031
• Molar Refractivity: 83.145 cm^3
• Polarizability: 32.55865 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Oil
• Flash Point: >149 °F; >65 °C; 149 °F; 65 °C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 28; 28-50/53
• Safety Statements: 28.1-36/37-45-60-61; 28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 50 mg
• Empirical Formula (Hill Notation): C13H22NO4PS

DETAILS

Sigma Aldrich - 46293

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

Toronto Research Chemicals - F245720

A toxic metabolite of Fenamiphos, a pesticide in fruits and vegetables.

REFERENCES

• Schenck, F., et al.: Bull. Environ. Contam. Toxicol., 73, 24 (2004)
• Okihashi, M., et al.: J. Pestic. Sci., 30, 368 (2004)
• Lopez, M., et al.: J. Agric. Food Chem., 56, 1553 (2004)