Product Name

  • Name

    1,1-Dimethylethyl (4-(1,1-dimethylethyl)phenyl)methyl-3-pyridinylcarbonimidodithioate

  • EINECS
  • CAS No. 51308-57-7
  • Density 1.122g/cm3
  • Solubility
  • Melting Point
  • Formula C21H28 N2 S2
  • Boiling Point 479.8°Cat760mmHg
  • Molecular Weight 372.599
  • Flash Point 244°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 Molecular Structure of 51308-57-7 (1,1-Dimethylethyl (4-(1,1-dimethylethyl)phenyl)methyl-3-pyridinylcarbonimidodithioate)
  • Hazard Symbols Moderately toxic by ingestion.
  • Synonyms 1,1-Dimethylethyl (4-(1,1-dimethylethyl)phenyl)methyl-3-pyridinylcarbonimidodithioate
  • PSA 89.35000
  • LogP 6.81700

1-(4-tert-butylphenyl)-2,2-dimethylpropyl pyridin-3-yldithiocarbamate Chemical Properties

IUPAC Name:  [1-(4-tert-Butylphenyl)-2,2-dimethylpropyl] N-pyridin-3-ylcarbamodithioate
Synonyms of 1-(4-tert-butylphenyl)-2,2-dimethylpropyl pyridin-3-yldithiocarbamate (CAS NO.51308-57-7): Carbonimidodithioic acid, 3-pyridinyl-, 1,1-dimethylethyl (4-(1,1-dimethylethyl)phenyl)methyl ester 
CAS NO: 51308-57-7 
Molecular Formula: C21H28N2S2
Molecular Weight: 372.5904 
Molecular Structure:
H bond acceptors:  2 
H bond donors:  1 
Freely Rotating Bonds:  6 
Polar Surface Area:  73.52 Å2 
Index of Refraction:  1.611 
Molar Refractivity:  115.24 cm3 
Molar Volume:  331.7 cm3 
Surface Tension:  47.3 dyne/cm 
Density:  1.122 g/cm3 
Flash Point:  244 °C 
Enthalpy of Vaporization:  74.42 kJ/mol 
Boiling Point:  479.8 °C at 760 mmHg 
Vapour Pressure:  2.29E-09 mmHg at 25°C
SMILES: S=C(SC(c1ccc(cc1)C(C)(C)C)C(C)(C)C)Nc2cccnc2 Copy 
InChI: InChI=1/C21H28N2S2/c1-20(2,3)16-11-9-15(10-12-16)18(21(4,5)6)25-19(24)23-17-8-7-13-22-14-17/h7-14,18H,1-6H3,(H,23,24)
InChIKey: MIZZFOUKRBLVDP-UHFFFAOYAG 
Std. InChI: InChI=1S/C21H28N2S2/c1-20(2,3)16-11-9-15(10-12-16)18(21(4,5)6)25-19(24)23-17-8-7-13-22-14-17/h7-14,18H,1-6H3,(H,23,24)
Std. InChIKey: MIZZFOUKRBLVDP-UHFFFAOYSA-N

1-(4-tert-butylphenyl)-2,2-dimethylpropyl pyridin-3-yldithiocarbamate 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,

1-(4-tert-butylphenyl)-2,2-dimethylpropyl pyridin-3-yldithiocarbamate Safety Profile

Moderately toxic by ingestion. When 1-(4-tert-butylphenyl)-2,2-dimethylpropyl pyridin-3-yldithiocarbamate (CAS NO.51308-57-7) is heated to decomposition, it emits toxic vapors of NOx and SOx.

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