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52-60-8

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Basic Information
CAS No.: 52-60-8
Name: (3,5-dimethyl-4-methylsulfanyl-phenoxy)-diethoxy-sulfanylidene-phospho rane
Molecular Structure:
Molecular Structure of 52-60-8 ((3,5-dimethyl-4-methylsulfanyl-phenoxy)-diethoxy-sulfanylidene-phospho rane)
Formula: C13H21 O3 P S2
Molecular Weight: 320.414
Synonyms: Phosphorothioicacid, O,O-diethyl O-[4-(methylthio)-3,5-xylyl] ester (7CI,8CI); 3,5-Xylenol,4-(methylthio)-, O-ester with O,O-diethyl phosphorothioate; BAY 37341; BAY9017; Bayer 37341; Bayer 9017; O,O-Diethyl O-[4-(methylthio)-3,5-xylyl]phosphorothioate
Density: 1.18g/cm3
Boiling Point: 369.7°Cat760mmHg
Flash Point: 177.4°C
Safety: Poison by ingestion. Moderately toxic by intraperitoneal route. When heated to decomposition it emits very toxic fumes of POx and SOx.
PSA: 94.89000
LogP: 5.35220
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Chemistry

Empirical Formula of O,O-Diethyl O-(4-(methylthio)-3,5-xylyl)phosphorothioate (CAS NO.52-60-8): C13H21O3PS2
Molecular Weight: 320.4078 
Index of Refraction: 1.55
Density: 1.18 g/cm3
Flash Point: 177.4 °C
Enthalpy of Vaporization: 59.23 kJ/mol
Boiling Point: 369.7 °C at 760 mmHg
Vapour Pressure: 2.47E-05 mmHg at 25 °C
Structure of O,O-Diethyl O-(4-(methylthio)-3,5-xylyl)phosphorothioate (CAS NO.52-60-8):
                            
IUPAC Name: (3,5-Dimethyl-4-methylsulfanylphenoxy)-diethoxy-sulfanylidene-λ5-phosphane
Canonical SMILES: CCOP(=S)(OCC)OC1=CC(=C(C(=C1)C)SC)C
InChI: InChI=1S/C13H21O3PS2/c1-6-14-17(18,15-7-2)16-12-8-10(3)13(19-5)11(4)9-12/h8-9H,6-7H2,1-5H3
InChIKey: RYYJMLJORHNGST-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

orl-rat LD50:375 mg/kg

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

ipr-mus LDLo:500 mg/kg

     CBCCT*    “Summary Tables of Biological Tests“ National Research Council Chemical-Biological Coordination Center. 5 (1953),337.
3.    

orl-ckn LD50:18 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 11 (1967),49.
4.    

orl-bwd LD50:4200 µg/kg

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

Safety Profile

Poison by ingestion. Moderately toxic by intraperitoneal route. When heated to decomposition O,O-Diethyl O-(4-(methylthio)-3,5-xylyl)phosphorothioate (CAS NO.52-60-8) emits very toxic fumes of POx and SOx.

Specification

 O,O-Diethyl O-(4-(methylthio)-3,5-xylyl)phosphorothioate , its cas register number is 52-60-8. It also can be called 3,5-Xylenol, 4-(methylthio)-, O-ester with O,O-diethyl phosphorothioate ; O-(3,5-Dimethyl-4-(methylthio)phenyl) O,O-diethyl phosphorothioate ; and Phosphorothioic acid, O-(3,5-dimethyl-4-(methylthio)phenyl) O,O-diethyl ester .