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| CAS No.: | 51308-78-2 |
|---|---|
| Name: | S-((4-Chlorophenyl)methyl) O-(2-methylpropyl)-3-pyridinylcarbonimidothioate |
| Molecular Structure: | |
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| Formula: | C17H19 Cl N2 O S |
| Molecular Weight: | 334.87 |
| Synonyms: | S-((4-Chlorophenyl)methyl) O-(2-methylpropyl)-3-pyridinylcarbonimidothioate |
| Density: | 1.246g/cm3 |
| Hazard Symbols: | Moderately toxic by ingestion. |
| Safety: | Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx, SOx, and Cl−. |
| PSA: | 70.78000 |
| LogP: | 5.41240 |
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Chemistry
Molecule structure of S-((4-Chlorophenyl)methyl) O-(2-methylpropyl) 3-pyridinylcarbonimidothioate (CAS NO.51308-78-2):
IUPAC Name: S-[(4-Chlorophenyl)methyl]N-[2-(2-methylpropyl)pyridin-3-yl]carbamothioate
Molecular Weight: 334.86356 g/mol
Molecular Formula: C17H19ClN2OS
Density: 1.246 g/cm3
Index of Refraction: 1.623
Molar Refractivity: 94.76 cm3
Molar Volume: 268.5 cm3
Polarizability: 37.56×10-24 cm3
Surface Tension: 50.9 dyne/cm
XLogP3-AA: 4.7
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 6
Tautomer Count: 4
Exact Mass: 334.090662
MonoIsotopic Mass: 334.090662
Topological Polar Surface Area: 42
Heavy Atom Count: 22
Complexity: 346
Canonical SMILES: CC(C)CC1=C(C=CC=N1)NC(=O)SCC2=CC=C(C=C2)Cl
InChI: InChI=1S/C17H19ClN2OS/c1-12(2)10-16-15(4-3-9-19-16)20-17(21)22-11-13-5-7-14(18)8-6-13/h3-9,12H,10-11H2,1-2H3,(H,20,21)
InChIKey of S-((4-Chlorophenyl)methyl) O-(2-methylpropyl) 3-pyridinylcarbonimidothioate (CAS NO.51308-78-2): DTJWGDQEBCZIHH-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | orl-mus LD50:>1 g/kg | USXXAM United States Patent Document. (Commissioner of Patents and Trademarks, Washington, DC 20231) #3899582 . |
Safety Profile
Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx, SOx, and Cl−.
Specification
S-((4-Chlorophenyl)methyl) O-(2-methylpropyl) 3-pyridinylcarbonimidothioate (CAS NO.51308-78-2) is also named as Carbonimidothioic acid, 3-pyridinyl-, S-((4-chlorophenyl)methyl) O-(2-methylpropyl) ester .