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| CAS No.: | 42754-22-3 |
|---|---|
| Name: | S-((4-(1,1-Dimethylethyl)phenyl)methyl) O-(3,3,5-trimethylcyclohexyl) 3-pyridinylcarbonimidothioate |
| Molecular Structure: | |
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| Formula: | C26H36N2OS |
| Molecular Weight: | 424.70 |
| Density: | 1.07g/cm3 |
| Boiling Point: | °Cat760mmHg |
| Flash Point: | °C |
| Hazard Symbols: | Moderately toxic by ingestion. |
| Safety: | Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx and SOx. |
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Chemistry
IUPAC Name: S-[(4-tert-Butylphenyl)methyl] N-[2-(3,3,5trimethylcyclohexyl)pyridin-3-yl]carbamothioate
CAS NO: 42754-22-3
Molecular Formula: C26H36N2OS
Molecular Weight: 424.6418
Molecular Structure: .png)
H bond acceptors: 3
H bond donors: 1
Freely Rotating Bonds: 6
Polar Surface Area: 58.5 Å2
Index of Refraction: 1.565
Molar Refractivity: 129.37 cm3
Molar Volume: 396.7 cm3
Surface Tension: 41.1 dyne/cm
Density of Carbonimidothioic acid, 3-pyridinyl-, S-((4-(1,1-dimethylethyl)phenyl)methyl) O-(3,3,5-trimethylcyclohexyl) ester (CAS NO.42754-22-3): 1.07 g/cm3
SMILES: O=C(SCc1ccc(cc1)C(C)(C)C)Nc2cccnc2C3CC(C)(C)CC(C)C3
InChI: InChI=1/C26H36N2OS/c1-18-14-20(16-26(5,6)15-18)23-22(8-7-13-27-23)28-24(29)30-17-19-9-11-21(12-10-19)25(2,3)4/h7-13,18,20H,14-17H2,1-6H3,(H,28,29)
InChIKey: ZXWCLDLSAOWNMY-UHFFFAOYAR
Std. InChI: InChI=1S/C26H36N2OS/c1-18-14-20(16-26(5,6)15-18)23-22(8-7-13-27-23)28-24(29)30-17-19-9-11-21(12-10-19)25(2,3)4/h7-13,18,20H,14-17H2,1-6H3,(H,28,29)
Std. InChIKey: ZXWCLDLSAOWNMY-UHFFFAOYSA-N
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | > 1gm/kg (1000mg/kg) | United States Patent Document. Vol. 3899582 |
Safety Profile
Moderately toxic by ingestion. When Carbonimidothioic acid, 3-pyridinyl-, S-((4-(1,1-dimethylethyl)phenyl)methyl) O-(3,3,5-trimethylcyclohexyl) ester (CAS NO.42754-22-3) is heated to decomposition, it emits toxic vapors of NOx and SOx.