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

• ChemBase ID: 157984
• Molecular Formular: C13H22NO5PS
• Molecular Mass: 335.356241
• Monoisotopic Mass: 335.09563044
• SMILES: CCOP(=O)(NC(C)C)Oc1ccc(c(c1)C)S(=O)(=O)C
• Canonical SMILES: CCOP(=O)(Oc1ccc(c(c1)C)S(=O)(=O)C)NC(C)C
• InChI: InChI=1S/C13H22NO5PS/c1-6-18-20(15,14-10(2)3)19-12-7-8-13(11(4)9-12)21(5,16)17/h7-10H,6H2,1-5H3,(H,14,15)
• InChIKey: LVNYJXIBJFXIRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [ethoxy(4-methanesulfonyl-3-methylphenoxy)phosphoryl](propan-2-yl)amine
• IUPAC Traditional name: [ethoxy(4-methanesulfonyl-3-methylphenoxy)phosphoryl](isopropyl)amine
• Synonyms: Fenamiphos-sulfone; N-(1-Methylethyl)phosphoramidic Acid Ethyl 3-Methyl-4-(methylsulfonyl)phenyl Ester; Isopropylphosphoramidic Acid Ethyl 4-(Methylsulfonyl)-m-tolyl Ester; BAY 68138 Sulfone; O-Ethyl O-[4-(Methylsulfonyl)-m-tolyl]isopropylphosphoramidate; Fenamiphos Sulfone; 苯线磷砜

Database IDs

• CAS Number: 31972-44-8
• MDL Number: MFCD00155398
• Beilstein Number: 2395109
• PubChem SID: 162252120; 24870018
• PubChem CID: 36028

CALCULATED PROPERTIES

• Acid pKa: 10.538292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5264935
• LogD (pH = 7.4): 1.5262173
• Log P: 1.526497
• Molar Refractivity: 82.787 cm^3
• Polarizability: 33.144485 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 84-86°C
• Flash Point: >176 °F; >80 °C; 176 °F; 80 °C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 3464
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 28; 28-50/53
• Safety Statements: 22-28.1-36/37-45-60-61; 22-28-36/37-45
• 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 3464 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C13H22NO5PS

DETAILS

Sigma Aldrich - 46292

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

Toronto Research Chemicals - F245710

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)