-
Name
{(5E)-4,4-dimethyl-5-[({methyl[(trichloromethyl)sulfanyl]carbamoyl}oxy)imino]-1,3-dithiolan-2-ylidene}propanedinitrile
- EINECS
- CAS No. 71108-21-9
- Density 1.578g/cm3
- Solubility
- Melting Point
- Formula C11H9Cl3N4O2S3
- Boiling Point 422.343°C at 760 mmHg
- Molecular Weight 431.77
- Flash Point 209.226°C
- Transport Information
- Appearance
- Safety Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx, SOx, and Cl−.
- Risk Codes
-
Molecular Structure
- Hazard Symbols Moderately toxic by ingestion.
- Synonyms
- PSA
- LogP
Propanedinitrile, (4,4-dimethyl-5-((((methyl((trichloromethyl)thio)amino)carbonyl)oxy)imino)-1,3-dithiolan-2-ylidene)- Chemical Properties
Molecular Structure of Propanedinitrile, (4,4-dimethyl-5-((((methyl((trichloromethyl)thio)amino)carbonyl)oxy)imino)-1,3-dithiolan-2-ylidene)- (CAS NO. 71108-21-9):
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IUPAC Name: [(E)-[2-(Dicyanomethylidene)-5,5-dimethyl-1,3-dithiolan-4-ylidene]amino] N-methyl-N-(trichloromethylsulfanyl)carbamate
Molecular Formula: C11H9Cl3N4O2S3
Molecular Weight: 431.768760 g/mol
XLogP3-AA: 4.3
H-Bond Donor: 0
H-Bond Acceptor: 5
Canonical SMILES: CC1(C(=NOC(=O)N(C)SC(Cl)(Cl)Cl)SC(=C(C#N)C#N)S1)C
Isomeric SMILES: CC1(/C(=N\OC(=O)N(C)SC(Cl)(Cl)Cl)/SC(=C(C#N)C#N)S1)C
InChI: InChI=1S/C11H9Cl3N4O2S3/c1-10(2)8(21-7(22-10)6(4-15)5-16)17-20-9(19)18(3)23-11(12,13)14/h1-3H3/b17-8+
InChIKey: UEKLLODROBJFPY-CAOOACKPSA-N
Index of Refraction: 1.664
Molar Refractivity: 101.51 cm3
Molar Volume: 273.6 cm3
Surface Tension: 59.3 dyne/cm
Density: 1.57 g/cm3
Flash Point: 209.2 °C
Enthalpy of Vaporization: 67.65 kJ/mol
Boiling Point: 422.3 °C at 760 mmHg
Vapour Pressure: 2.43E-07 mmHg at 25 °C
Water Solubility of Propanedinitrile, (4,4-dimethyl-5-((((methyl((trichloromethyl)thio)amino)carbonyl)oxy)imino)-1,3-dithiolan-2-ylidene)- (CAS NO. 71108-21-9): 5.799 mg/L at 25 °C
Propanedinitrile, (4,4-dimethyl-5-((((methyl((trichloromethyl)thio)amino)carbonyl)oxy)imino)-1,3-dithiolan-2-ylidene)- Toxicity Data With Reference
| 1. | orl-rat LD50:538 mg/kg | USXXAM United States Patent Document. (Commissioner of Patents and Trademarks, Washington, DC 20231) #4156731 . |
Propanedinitrile, (4,4-dimethyl-5-((((methyl((trichloromethyl)thio)amino)carbonyl)oxy)imino)-1,3-dithiolan-2-ylidene)- Safety Profile
Safety Information of Propanedinitrile, (4,4-dimethyl-5-((((methyl((trichloromethyl)thio)amino)carbonyl)oxy)imino)-1,3-dithiolan-2-ylidene)- (CAS NO. 71108-21-9):
Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx, SOx, and Cl−.
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