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51308-64-6

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Basic Information
CAS No.: 51308-64-6
Name: O-Butyl S-((4-(1,1-dimethylethyl)phenyl)methyl) 3-pyridinylcarbonimidothioate
Molecular Structure:
Molecular Structure of 51308-64-6 (O-Butyl S-((4-(1,1-dimethylethyl)phenyl)methyl) 3-pyridinylcarbonimidothioate)
Formula: C21H28 N2 O S
Molecular Weight: 356.532
Synonyms: O-Butyl S-((4-(1,1-dimethylethyl)phenyl)methyl) 3-pyridinylcarbonimidothioate
Density: 1.104g/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.
PSA: 59.78000
LogP: 6.11670
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Chemistry

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 :
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

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  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.