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21668-81-5

Basic Information
CAS No.: 21668-81-5
Name: 3-S-Isothiuronium propyl sulfonate
Molecular Structure:
Molecular Structure of 21668-81-5 (3-S-Isothiuronium propyl sulfonate)
Formula: C4H10N2O3S2
Molecular Weight: 198.267
Synonyms: 1-Propanesulfonicacid, 3-(amidinothio)- (6CI,7CI,8CI);3-(Amidinothio)propane-1-sulfonic acid;Pseudourea, 2-(3-sulfopropyl)- (8CI);3-(Amidinothio)propanesulfonic acid;Isothioureidopropylsulfonic acid;
EINECS: 244-520-8
Density: 1.61 g/cm3
Melting Point: 240 °C
Boiling Point: 276.6℃ at 101.325kPa
Appearance: white crystalline powder
Hazard Symbols: CorrosiveC
Risk Codes: 34
Safety: 26-36/37/39-45
Transport Information: UN 3261 8/PG 2
PSA: 137.92000
LogP: 1.77180
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Chemistry

IUPAC Name: 3-carbamimidoylsulfanylpropane-1-sulfonic acid 
Empirical Formula: C4H10N2O3S2
Molecular Weight: 198.2638g/mol
EINECS: 244-520-8 
Structure of 3-S-Isothiuronium propyl sulfonate (CAS NO.21668-81-5):

Index of Refraction: 1.623
Molar Refractivity: 43.22 cm3
Molar Volume: 122.5 cm3
Polarizability: 17.13×10-24cm3
Surface Tension: 74 dyne/cm
Density: 1.61 g/cm3 
Physical Appearance: White crystalline powder
Product Categories: Organic acids;Organic Building Blocks;Sulfonic/Sulfinic Acids;Sulfur Compounds 
Canonical SMILES: C(CSC(=N)N)CS(=O)(=O)O
InChI: InChI=1S/C4H10N2O3S2/c5-4(6)10-2-1-3-11(7,8)9/h1-3H2,(H3,5,6)(H,7,8,9)
InChIKey: MQLJIOAPXLAGAP-UHFFFAOYSA-N

Safety Profile

Hazard Codes: CorrosiveC
Risk Statements: 34
R34:Causes burns.
Safety Statements: 26-36/37/39-45 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 3261 8/PG 2

Specification

  3-S-Isothiuronium propyl sulfonate , its cas register number is 21668-81-5. It also can be called 1-Propanesulfonic acid, 3-((aminoiminomethyl)thio)- ; EINECS 244-520-8 ; 3-((Aminoiminomethyl)thio)propanesulphonic acid . 3-S-Isothiuronium propyl sulfonate (CAS NO.21668-81-5) may cause burns.