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3568-56-7

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Basic Information
CAS No.: 3568-56-7
Name: O-ethyl O-[3-methyl-4-(methylsulfanyl)phenyl] methylphosphoramidothioate
Molecular Structure:
Molecular Structure of 3568-56-7 (O-ethyl O-[3-methyl-4-(methylsulfanyl)phenyl] methylphosphoramidothioate)
Formula: C11H18 N O2 P S2
Molecular Weight: 291.39
Synonyms: Phosphoramidothioicacid, methyl-, O-ethyl O-[4-(methylthio)-m-tolyl] ester (6CI,7CI,8CI);m-Cresol, 4-(methylthio)-, O-ester with O-ethyl methylphosphoramidothioate(8CI); BAY 34042; Bayer 34042; Merpofos; O-Ethyl O-(4-methylthio-m-tolyl)methylphosphoramidothioate
Density: 1.21g/cm3
Boiling Point: 360.7°C at 760 mmHg
Flash Point: 172°C
Safety: Poison by ingestion. When heated to decomposition it emits very toxic fumes of NOx, POx, and SOx.
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  • Phosphoramidothioicacid, methyl-, O-ethyl O-[3-methyl-4-(methylthio)phenyl] ester (9CI)

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    3568-56-7

    Phosphoramidothioicacid, methyl-, O-ethyl O-[3-methyl-4-(methylthio)phenyl] ester (9CI)

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Chemistry

Molecule structure of O-Ethyl O-(4-methylthio-m-tolyl) methylphosphoramidothioate (CAS NO.3568-56-7):

IUPAC Name: N-[Ethoxy-(3-methyl-4-methylsulfanylphenoxy)phosphinothioyl]methanamine 
Molecular Weight: 291.369881 g/mol
Molecular Formula: C11H18NO2PS2 
Density: 1.21 g/cm3 
Boiling Point: 360.7 °C at 760 mmHg 
Flash Point: 172 °C
Index of Refraction: 1.571
Molar Refractivity: 78.77 cm3
Molar Volume: 239.6 cm3
Polarizability: 31.22×10-24 cm3
Surface Tension: 49.1 dyne/cm 
Enthalpy of Vaporization: 60.65 kJ/mol
Vapour Pressure: 2.18E-05 mmHg at 25 °C
XLogP3: 4.2
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 6
Tautomer Count: 2
Exact Mass: 291.051657
MonoIsotopic Mass: 291.051657
Topological Polar Surface Area: 30.5
Heavy Atom Count: 17
Complexity: 278
Canonical SMILES: CCOP(=S)(NC)OC1=CC(=C(C=C1)SC)C
InChI: InChI=1S/C11H18NO2PS2/c1-5-13-15(16,12-3)14-10-6-7-11(17-4)9(2)8-10/h6-8H,5H2,1-4H3,(H,12,16)
InChIKey of O-Ethyl O-(4-methylthio-m-tolyl) methylphosphoramidothioate (CAS NO.3568-56-7): VVWUVTCRNUHSNB-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

orl-rat LD50:5 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 21 (1972),315.
2.    

orl-bwd LD50:1800 µg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 21 (1972),315.

Safety Profile

Poison by ingestion. When heated to decomposition it emits very toxic fumes of NOx, POx, and SOx.

Specification

 O-Ethyl O-(4-methylthio-m-tolyl) methylphosphoramidothioate (CAS NO.3568-56-7) is also called AI3-25610 ; BAY 34042 ; Bayer 34,042 ; ENT 25,610 ; Merpofos ; m-Cresol, 4-(methylthio)-, O-ester with O-ethyl methylphosphoramidothioate ; Phosphoramidothioic acid, methyl-, O-ethyl O-(3-methyl-4-(methylthio)phenyl) ester ; Phosphoramidothioic acid, methyl-, O-ethyl O-(4-(methylthio)-m-tolyl) ester .