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5442-32-0

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Basic Information
CAS No.: 5442-32-0
Name: PROPYLENE DIISOTHIURONIUM DIBROMIDE
Article Data: 10
Molecular Structure:
Molecular Structure of 5442-32-0 (PROPYLENE DIISOTHIURONIUM DIBROMIDE)
Formula: C5H12 N4 S2 . 2 Br H
Molecular Weight: 354.133
Synonyms: Pseudourea,2,2'-trimethylenebis[2-thio-, dihydrobromide (7CI,8CI);Carbamimidothioicacid, 1,3-propanediyl ester, dihydrobromide (9CI);
EINECS: 226-635-5
Density: g/cm3
Boiling Point: 343.8°Cat760mmHg
Flash Point: 161.7°C
Hazard Symbols: Xi
Risk Codes: 36/37/38
Safety: Poison by intraperitoneal route. When heated to decomposition it emits very toxic fumes of HBr, SOx, and NOx.
PSA: 150.34000
LogP: 3.18800
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Chemistry

IUPAC Name: 3-carbamimidoylsulfanylpropyl carbamimidothioate dihydrobromide
Empirical Formula: C5H14Br2N4S2
Molecular Weight: 354.1295g/mol 
H-Bond Donor: 4
H-Bond Acceptor: 4
Rotatable Bond Count: 6
Exact Mass: 353.900616
MonoIsotopic Mass: 351.902663
Topological Polar Surface Area: 99.7
Heavy Atom Count: 13
Formal Charge: 0
Complexity 131 
Flash Point: 161.7 °C
Enthalpy of Vaporization: 58.77 kJ/mol
Boiling Point: 343.8 °C at 760 mmHg
Vapour Pressure: 6.86E-05 mmHg at 25°C
Canonical SMILES: C(CSC(=N)N)CSC(=N)N.Br.Br
InChI: InChI=1S/C5H12N4S2.2BrH/c6-4(7)10-2-1-3-11-5(8)9;;/h1-3H2,(H3,6,7)(H3,8,9);2*1H
InChIKey: VKQIPFNBHQJEQV-UHFFFAOYSA-N
Structure of Propane diisothiourea dihydrobromide (CAS NO.5442-32-0):

Toxicity Data With Reference

1.    

ipr-mus LD50:250 mg/kg

     NTIS**    National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) AD691-490 .

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Poison by intraperitoneal route. When heated to decomposition it emits very toxic fumes of HBr, SOx, and NOx.

Specification

  Propane diisothiourea dihydrobromide , its cas register number is 5442-32-0. It also can be called 2,2'-Trimethylenebis(2-thiopseudourea) dihydrobromide ; AI3-62287 ; EINECS 226-635-5 ; NSC 12755 Pseudourea, 2,2'-trimethylenebis(2-thio-, dihydrobromide ; Pseudourea, 2,2'-trimethylenedithiodi-, dihydrobromide ; Pseudourea, propanebis(2'-thio-, dihydrobromide . When heated to decomposition it emits very toxic fumes of HBr, SOx, and NOx. Wear suitable protective clothing and gloves when contact with Propane diisothiourea dihydrobromide (CAS NO.5442-32-0).