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| CAS No.: | 18466-11-0 |
|---|---|
| Name: | Methylphosphonodithioic acid S-[[(4-chlorophenyl)thio]methyl]O-methyl ester |
| Molecular Structure: | |
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| Formula: | C9H12ClOPS2 |
| Molecular Weight: | 266.75 |
| Synonyms: | N 4548;Stauffer N-4548;ENT 27,180; |
| Density: | 1.36g/cm3 |
| Boiling Point: | 369°C at 760 mmHg |
| Flash Point: | 176.9°C |
| Safety: | Poison by ingestion and subcutaneous routes. When heated to decomposition it emits very toxic fumes of Cl−, POx, and SOx. |
| PSA: | 101.73000 |
| LogP: | 5.35910 |
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Chemistry
Molecule structure of Phosphonodithioic acid, methyl-, S-(((p-chlorophenyl)thio)methyl) O-methyl ester (CAS NO.18466-11-0):
IUPAC Name: (4-Chlorophenyl)sulfanylmethylsulfanyl-methoxy-methyl-sulfanylidene-λ^{5-phosphane
Molecular Weight: 298.812741 g/mol
Molecular Formula: C9H12ClOPS3
Density: 1.36 g/cm3
Boiling Point: 369 °C at 760 mmHg
Flash Point: 176.9 °C
Index of Refraction: 1.62
Molar Refractivity: 76.97 cm3
Molar Volume: 219 cm3
Polarizability: 30.51×10-24 cm3
Surface Tension: 55.9 dyne/cm
Enthalpy of Vaporization: 59.15 kJ/mol
Vapour Pressure: 2.61E-05 mmHg at 25 °C
XLogP3: 4.8
H-Bond Acceptor: 1
Rotatable Bond Count: 5
Exact Mass: 297.947641
MonoIsotopic Mass: 297.947641
Topological Polar Surface Area: 9.2
Heavy Atom Count: 15
Complexity: 231
Canonical SMILES: COP(=S)(C)SCSC1=CC=C(C=C1)Cl
InChI: InChI=1S/C9H12ClOPS3/c1-11-12(2,13)15-7-14-9-5-3-8(10)4-6-9/h3-6H,7H2,1-2H3
InChIKey of Phosphonodithioic acid, methyl-, S-(((p-chlorophenyl)thio)methyl) O-methyl ester (CAS NO.18466-11-0): LDDXKEFYDGMFAI-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | orl-rat LD50:31 mg/kg | ARSIM* Agricultural Research Service, USDA Information Memorandum. 20 (1966),22. | ||
| 2. | orl-gpg LDLo:50 mg/kg | JEENAI Journal of Economic Entomology. 61 (5)(1968),1261. | ||
| 3. | scu-gpg LDLo:100 mg/kg | JEENAI Journal of Economic Entomology. 61 (5)(1968),1261. |
Safety Profile
Poison by ingestion and subcutaneous routes. When heated to decomposition it emits very toxic fumes of Cl−, POx, and SOx.
Specification
Phosphonodithioic acid, methyl-, S-(((p-chlorophenyl)thio)methyl) O-methyl ester (CAS NO.18466-11-0) is also named as AI3-27180 ; ENT 27,180 ; N 4548 ; Phosphonodithioic acid, methyl-, S-(((4-chlorophenyl)thio)methyl)O-methyl ester ; S-(((4-Chlorophenyl)thio)methyl) O-methyl methylphosphonodithioate ; Stauffer N-4548 .