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100836-63-3

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Basic Information
CAS No.: 100836-63-3
Name: tert-Butyl N-(3-methyl-2-thiazolidinylidene)carbamate
Molecular Structure:
Molecular Structure of 100836-63-3 (tert-Butyl N-(3-methyl-2-thiazolidinylidene)carbamate)
Formula: C9H16 N2 O2 S
Molecular Weight: 216.304
Synonyms: tert-Butyl N-(3-methyl-2-thiazolidinylidene)carbamate
Density: 1.17g/cm3
Boiling Point: 284.2°Cat760mmHg
Flash Point: 125.7°C
Safety: Poison by ingestion and intravenous routes. See also CARBAMATES. When heated to decomposition it emits very toxic fumes of NOx and SOx.
PSA: 67.20000
LogP: 1.89400
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Chemistry

IUPAC Name: tert-Butyl (NE)-N-(3-methyl-1,3-thiazolidin-2-ylidene)carbamate 
Following is the structure of tert-Butyl N-(3-methyl-2-thiazolidinylidene)carbamate (CAS NO.100836-63-3):
                 
Empirical Formula: C9H16N2O2S
Molecular Weight: 216.3005 g/mol
Surface Tension: 38.548 dyne/cm
Density: 1.171 g/cm3
Flash Point: 125.679 °C
Enthalpy of Vaporization: 52.317 kJ/mol
Boiling Point: 284.198 °C at 760 mmHg
Vapour Pressure: 0.003 mmHg at 25 °C
Index of Refraction of tert-Butyl N-(3-methyl-2-thiazolidinylidene)carbamate (CAS NO.100836-63-3): 1.544
Canonical SMILES: CC(C)(C)OC(=O)N=C1N(CCS1)C
Isomeric SMILES: CC(C)(C)OC(=O)/N=C/1\N(CCS1)C
InChI: InChI=1S/C9H16N2O2S/c1-9(2,3)13-8(12)10-7-11(4)5-6-14-7/h5-6H2,1-4H3/b10-7+
InChIKey: KMRYLCHANUSCLD-JXMROGBWSA-N

Toxicity Data With Reference

1.    

orl-mus LD50:306 mg/kg

     JMCMAR    Journal of Medicinal Chemistry. 23 (1980),773.
2.    

ivn-mus LD50:68 mg/kg

     JMCMAR    Journal of Medicinal Chemistry. 23 (1980),773.

Safety Profile

Poison by ingestion and intravenous routes. See also CARBAMATES. When heated to decomposition, tert-Butyl N-(3-methyl-2-thiazolidinylidene)carbamate (CAS NO.100836-63-3) emits very toxic fumes of NOx and SOx.

Specification

 tert-Butyl N-(3-methyl-2-thiazolidinylidene)carbamate , its cas register number is 100836-63-3. It also can be called Carbamic acid, N-(3-methyl-2-thiazolidinylidene)-, tert-butyl ester . Its classification code is Drug / Therapeutic Agent.