-
Name
O-Butyl S-((4-(1,1-dimethylethyl)phenyl)methyl) 3-pyridinylcarbonimidothioate
- EINECS
- CAS No. 51308-64-6
- Density 1.104g/cm3
- Solubility
- Melting Point
- Formula C21H28 N2 O S
- Boiling Point °Cat760mmHg
- Molecular Weight 356.532
- Flash Point °C
- Transport Information
- Appearance
- Safety Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx and SOx.
- Risk Codes
-
Molecular Structure
- Hazard Symbols Moderately toxic by ingestion.
- Synonyms O-Butyl S-((4-(1,1-dimethylethyl)phenyl)methyl) 3-pyridinylcarbonimidothioate
- PSA 59.78000
- LogP 6.11670
o-Butyl s-((4-(1,1-dimethylethyl)phenyl) methyl)-3-pyridinylcarbonimido-thioate Chemical Properties
IUPAC Name: S-[(4-tert-Butylphenyl)methyl] N-(2-butylpyridin-3-yl)carbamothioate
Synonyms of o-Butyl s-((4-(1,1-dimethylethyl)phenyl) methyl)-3-pyridinylcarbonimido-thioate (CAS NO.51308-64-6): Carbonimidothioic acid, 3-pyridinyl-, O-butyl S-((4-(1,1-dimethylethyl)phenyl)methyl) ester
InChI: InChI=1/C21H28N2OS/c1-5-6-8-18-19(9-7-14-22-18)23-20(24)25-15-16-10-12-17(13-11-16)21(2,3)4/h7,9-14H,5-6,8,15H2,1-4H3,(H,23,24)
InChIKey: AVIIYEYDHKRPNE-UHFFFAOYAD
Std. InChI: InChI=1S/C21H28N2OS/c1-5-6-8-18-19(9-7-14-22-18)23-20(24)25-15-16-10-12-17(13-11-16)21(2,3)4/h7,9-14H,5-6,8,15H2,1-4H3,(H,23,24)
Std. InChIKey: AVIIYEYDHKRPNE-UHFFFAOYSA-N
CAS NO: 51308-64-6
Molecular Formula: C21H28N2OS
Molecular Weight: 356.5248
Molecular Structure : .png)
H bond acceptors: 3
H bond donors: 1
Freely Rotating Bonds: 8
Polar Surface Area: 58.5 Å2
Index of Refraction: 1.585
Molar Refractivity: 108.3 cm3
Molar Volume: 322.9 cm3
Surface Tension: 44 dyne/cm
Density: 1.104 g/cm3
o-Butyl s-((4-(1,1-dimethylethyl)phenyl) methyl)-3-pyridinylcarbonimido-thioate 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 |
o-Butyl s-((4-(1,1-dimethylethyl)phenyl) methyl)-3-pyridinylcarbonimido-thioate Safety Profile
Moderately toxic by ingestion. When o-Butyl s-((4-(1,1-dimethylethyl)phenyl) methyl)-3-pyridinylcarbonimido-thioate (CAS NO.51308-64-6) is heated to decomposition ,it emits toxic vapors of NOx and SOx.
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