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| CAS No.: | 141-98-0 |
|---|---|
| Name: | O-isopropyl ethylthiocarbamate |
| Molecular Structure: | |
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| Formula: | C6H13NOS |
| Molecular Weight: | 147.241 |
| Synonyms: | Carbamicacid, ethylthio-, O-isopropyl ester (6CI,8CI);Carbamothioic acid, ethyl-,O-(1-methylethyl) ester (9CI);Ethylthiocarbamic acid, O-isopropyl ester;Minerec 2030;O-Isopropyl N-ethylthiocarbamate;Z 200 (flotationagent); |
| EINECS: | 205-517-7 |
| Density: | 0.994 g/cm3 |
| Boiling Point: | 165.317 °C at 760 mmHg |
| Flash Point: | 53.782 °C |
| Solubility: | 114.4-2650mg/L at 25℃ |
| PSA: | 53.35000 |
| LogP: | 1.69670 |
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- 51698-64-7
2-propylcarbonothioylthiomethylbenzene
- 3926-62-3
sodium monochloroacetic acid
- 75-04-7
ethylamine
A
- 119812-11-2
sodium benzylsulfanylacetate
B
- 141-98-0
O-isopropyl-N-ethylthionocarbamate
| Conditions | Yield |
|---|---|
| Stage #1: 2-propylcarbonothioylthiomethylbenzene; ethylamine In water at 70℃; for 1h; Stage #2: sodium monochloroacetic acid In water at 70℃; for 2h; | A n/a B 97% |
| Conditions | Yield |
|---|---|
| Stage #1: sodium isopropylxanthate With sodium carbonate; chloroacetic acid In water at 60℃; for 2h; pH=Ca. 8; Stage #2: ethylamine In water at 20 - 70℃; for 1h; | 94% |
| With palladium supported titanium-hexagonal mesoporous silica-10 In water at 75℃; for 10h; Reagent/catalyst; Solvent; | 93% |
| Conditions | Yield |
|---|---|
| In water | 69% |
| Conditions | Yield |
|---|---|
| With sodium hypochlorite In water |
- 51698-64-7
2-propylcarbonothioylthiomethylbenzene
- 75-04-7
ethylamine
A
- 141-98-0
O-isopropyl-N-ethylthionocarbamate
B
- 100-53-8
phenylmethanethiol
| Conditions | Yield |
|---|---|
| at 70℃; for 2h; | |
| In water at 70℃; for 2h; |
| Conditions | Yield |
|---|---|
| In water at 70℃; for 1h; |
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Specification
The O-Isopropyl ethylthiocarbamate with cas registry number of 141-98-0, whose systematic name is O-(1-methylethyl) ethylthiocarbamate. And its IUPAC name is O-propan-2-yl N-ethylcarbamothioate. Besides this, it is also named carbamothioic acid, N-ethyl-, O-(1-methylethyl) ester.
Physical properties about this chemical are: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 12.27; (6)ACD/BCF (pH 7.4): 12.27; (7)ACD/KOC (pH 5.5): 209.44; (8)ACD/KOC (pH 7.4): 209.45; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.56 Å2; (13)Index of Refraction: 1.484; (14)Molar Refractivity: 42.43 cm3; (15)Molar Volume: 148.1 cm3; (16)Polarizability: 16.82×10-24cm3; (17)Surface Tension: 35.8 dyne/cm; (18)Enthalpy of Vaporization: 40.18 kJ/mol; (19)Vapour Pressure: 1.88 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:S=C(OC(C)C)NCC;
(2)InChI:InChI=1/C6H13NOS/c1-4-7-6(9)8-5(2)3/h5H,4H2,1-3H3,(H,7,9);
(3)InChIKey:KIACEOHPIRTHMI-UHFFFAOYAC;
(4)Std. InChI:InChI=1S/C6H13NOS/c1-4-7-6(9)8-5(2)3/h5H,4H2,1-3H3,(H,7,9);
(5)Std. InChIKey:KIACEOHPIRTHMI-UHFFFAOYSA-N