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7447-44-1

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Basic Information
CAS No.: 7447-44-1
Name: Thiophosphoric acid dihydrogen S-(2-amino-2-methylpropyl) ester
Article Data: 2
Molecular Structure:
Molecular Structure of 7447-44-1 (Thiophosphoric acid dihydrogen S-(2-amino-2-methylpropyl) ester)
Formula: C4H12NO3PS
Molecular Weight: 185.184
Synonyms: S-2-Amino-2-methylpropylphosphorothioic Acid;
Density: 1.409g/cm3
Boiling Point: 360.2°Cat760mmHg
Flash Point: 171.7°C
Safety: Moderately toxic by ingestion, intraperitoneal, and other unspecified routes. See also PHOSPHATES. When heated to decomposition it emits very toxic fumes of SOx, POx, and NOx.
PSA: 118.66000
LogP: 1.24990
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Chemistry

IUPAC Name: (2-Amino-2-methylpropyl)sulfanylphosphonic acid
Synonyms of S-2-Amino-2-methylpropyl dihydrogen phosphorothioate (CAS NO.7447-44-1): Propanethiol, 2-amino-2-methyl-, dihydrogen phosphate (ester) ; S-(2-Amino-2-methylpropyl)phosphorothioate ; Phosphorothioic acid, S-(2-amino-2-methylpropyl) ester
InChI: InChI=1/C4H12NO3PS/c1-4(2,5)3-10-9(6,7)8/h3,5H2,1-2H3,(H2,6,7,8)
CAS NO: 7447-44-1
Molecular Formula: C4H12NO3PS
Molecular Weight : 185.1817
Molecular Structure:
H bond acceptors: 4
H bond donors: 4
Freely Rotating Bonds: 4
Polar Surface Area: 73.88 Å2
Index of Refraction: 1.552
Molar Refractivity: 42.02 cm3
Molar Volume: 131.4 cm3
Surface Tension: 63.9 dyne/cm
Density: 1.409 g/cm3
Flash Point: 171.7 °C
Enthalpy of Vaporization: 66.56 kJ/mol
Boiling Point: 360.2 °C at 760 mmHg
Vapour Pressure: 3.63E-06 mmHg at 25°C

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 750mg/kg (750mg/kg)   Journal of Medicinal Chemistry. Vol. 18, Pg. 803, 1975.
mouse LD50 oral 2800mg/kg (2800mg/kg)   Journal of Medicinal Chemistry. Vol. 18, Pg. 803, 1975.
mouse LD50 unreported 750mg/kg (750mg/kg)   Journal of Medicinal Chemistry. Vol. 9, Pg. 911, 1966.

Safety Profile

Moderately toxic by ingestion, intraperitoneal, and other unspecified routes. See also PHOSPHATES. When S-2-Amino-2-methylpropyl dihydrogen phosphorothioate (CAS NO.7447-44-1) is heated to decomposition, it emits very toxic fumes of SOx, POx, and NOx.