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Name |
S-(4-tert-butylbenzyl) [2-(3,5-dimethylcyclohexyl)pyridin-3-yl]thiocarbamate |
EINECS | N/A |
CAS No. | 42754-21-2 | Density | 1.085g/cm3 |
PSA | 70.78000 | LogP | 7.39770 |
Solubility | N/A | Melting Point |
N/A |
Formula | C25H34 N2 O S | Boiling Point | N/A |
Molecular Weight | 410.67 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx and SOx. | Risk Codes | N/A |
Molecular Structure | Hazard Symbols | Moderately toxic by ingestion. | |
Synonyms |
N/A |
IUPAC Name: S-[(4-tert-Butylphenyl)methyl] N-[2-(3,5-dimethylcyclohexyl)pyridin-3-yl]carbamothioate
Synonyms of S-(4-tert-butylbenzyl) [2-(3,5-dimethylcyclohexyl)pyridin-3-yl]thiocarbamate (CAS NO.42754-21-2): Carbonimidothioic acid, 3-pyridinyl-, O-(3,5-dimethylcyclohexyl) S-((4-(1,1-dimethylethyl)phenyl)methyl)ester
CAS NO: 42754-21-2
Molecular Formula: C25H34N2OS
Molecular Weight: 410.6153
Molecular Structure:
H bond acceptors: 3
H bond donors: 1
Freely Rotating Bonds: 6
Polar Surface Area: 58.5 Å2
Index of Refraction: 1.573
Molar Refractivity: 124.76 cm3
Molar Volume: 378.2 cm3
Surface Tension: 41.6 dyne/cm
Density: 1.085 g/cm3
InChI: InChI=1/C25H34N2OS/c1-17-13-18(2)15-20(14-17)23-22(7-6-12-26-23)27-24(28)29-16-19-8-10-21(11-9-19)25(3,4)5/h6-12,17-18,20H,13-16H2,1-5H3,(H,27,28)
InChIKey: IWQSPZJXVUIOKG-UHFFFAOYAM
Std. InChI: InChI=1S/C25H34N2OS/c1-17-13-18(2)15-20(14-17)23-22(7-6-12-26-23)27-24(28)29-16-19-8-10-21(11-9-19)25(3,4)5/h6-12,17-18,20H,13-16H2,1-5H3,(H,27,28)
Std. InChIKey: IWQSPZJXVUIOKG-UHFFFAOYSA-N
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | > 1gm/kg (1000mg/kg) | United States Patent Document. Vol. 3899582, |
Moderately toxic by ingestion. When S-(4-tert-butylbenzyl) [2-(3,5-dimethylcyclohexyl)pyridin-3-yl]thiocarbamate (CAS NO.42754-21-2) is heated to decomposition, it emits toxic vapors of NOx and SOx.