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505-44-2

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Basic Information
CAS No.: 505-44-2
Name: IBERIN
Article Data: 3
Molecular Structure:
Molecular Structure of 505-44-2 (IBERIN)
Formula: C5H9 N O S2
Molecular Weight: 163.265
Synonyms: Isothiocyanicacid, 3-(methylsulfinyl)propyl ester (6CI,7CI,8CI);1-Isothiocyanato-3-(methylsulfinyl)propane; 3-Methylsulfinylpropylisothiocyanate; Iberin; NSC 321801
Density: 1.21 g/cm3
Boiling Point: 362.4 °C at 760 mmHg
Flash Point: 173 °C
Safety: Poison by subcutaneous route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of SOx.
PSA: 80.73000
LogP: 1.72350
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Chemistry

The IUPAC of Iberin (CAS NO.505-44-2): 1-Isothiocyanato-3-methylsulfinylpropane
Synonyms:1-Isothiocyanato-3-(methylsulfinyl)propane ; 3-Methylsulphinylpropylisothiocyanate ; Isothiocyanicacid,3-(methylsulfinyl)propylester ; 3-(Methylsulfinyl)propyl isothiocyanate ; Methyl(3-isothiocyanatopropyl) sulfoxide
Molecular Formula: C5H9NOS2 
Molecular Structure:

Formula Weight: 163.26 g/mol
Index of Refraction: 1.577 
Density: 1.21 g/cm3 
Flash Point: 173 °C 
Boiling Point: 362.4 °C at 760 mmHg 

Toxicity Data With Reference

The toxicity of Iberin (CAS NO.505-44-2):

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 subcutaneous 90mg/kg (90mg/kg) BEHAVIORAL: COMA Food and Cosmetics Toxicology. Vol. 18, Pg. 159, 1980.

Safety Profile

The safety of Iberin (CAS NO.505-44-2):
Poison by subcutaneous route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of SOx.