CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Colorless solid; mp = 17-18 deg C; Technical product: reddish-yellow liquid; [HSDB] Liquid; [MSDSonline] |
|---|---|
| Color/Form | COLORLESS, CRYSTALLINE SOLID |
| Odor | AROMATIC |
| Boiling Point | 70-80 °C at 2-5X10-5 mm Hg |
| Melting Point | 17 TO 18 °C |
| Flash Point | 165-170 °C |
| Solubility | REDDISH-YELLOW OIL; SOLUBILITY: IN WATER @ 20 °C= 200 MG/L (TECHNICAL GRADE); IN HEXANE @ 20 °C= 120 G/L; GREATER THAN 200 G/L IN 1,2-DIMETHOXYETHANE, 20 °C (PURE); IN PETROLEUM SPIRIT @ 20 °C= 100-170 G/L /TECHNICAL/ |
| Density | 1.226 @ 20 °C/4 °C |
| Vapor Pressure | 0.0000026 [mmHg] |
| LogP | Kow = 4900 |
| Stability/Shelf Life | IT IS STABLE IN BUFFER SOLUTIONS PH 3.9-7.8 BUT APPROX 25% IS HYDROLYZED IN 20 DAYS IN BUFFER SOLUTIONS AT PH 9.7. |
| Ionization Efficiency | Positive |
| Refractive Index | INDEX OF REFRACTION: 1.5550 @ 20 °C/D |
| Kovats Retention Index | 1996 2038 2033 2054.6 2008 2031 2008 2031.2 2033.9 2010 2030 2052.3 |
| Other Experimental Properties | Decomposes when heated to 120 °C. |
| Chemical Classes | Pesticides -> Organophosphate Insecticides |
COMPUTED DESCRIPTORS
| Molecular Weight | 320.4 g/mol |
|---|---|
| XLogP3 | 3.7 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 8 |
| Exact Mass | 320.03058836 g/mol |
| Monoisotopic Mass | 320.03058836 g/mol |
| Topological Polar Surface Area | 102 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 324 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Phenthoate is an organic thiophosphate that is ethyl mandelate in which the hydroxy group has been replaced by a (dimethoxyphosphorothioyl)sulfanediyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and an ethyl ester.