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| CAS No.: | 548-68-5 |
|---|---|
| Name: | S-[2-(diethylamino)ethyl] alpha-phenylbenzeneethanethioate hydrochloride |
| Molecular Structure: | |
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| Formula: | C20H25 N O S . Cl H |
| Molecular Weight: | 363.98 |
| Synonyms: | Aceticacid, diphenylthio-, S-[2-(diethylamino)ethyl] ester hydrochloride (6CI,8CI);Benzeneethanethioic acid, a-phenyl-, S-[2-(diethylamino)ethyl] ester, hydrochloride (9CI);2-(Diethylamino)ethyl diphenylthioacetate hydrochloride; Diphenylthioaceticacid 2-diethylaminoethyl ester hydrochloride; Thiphen; Thiphenamilhydrochloride; Tiphen; Trocinat; Trocinate; Trocinate hydrochloride; b-Diethylaminoethyldiphenylthioacetate hydrochloride |
| Density: | g/cm3 |
| Melting Point: | 129-130° |
| Boiling Point: | 441.8°Cat760mmHg |
| Flash Point: | 221°C |
| Safety: | Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion and implant. See also ESTERS. When heated to decomposition it emits very toxic fumes of NOx, SOx, and HCl. |
| PSA: | 45.61000 |
| LogP: | 5.22210 |
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Chemistry
Molecule structure of S-(2-(Diethylamino)ethyl) diphenylthioacetate hydrochloride (CAS NO.548-68-5):
IUPAC Name: S-(2-Diethylaminoethyl) 2,2-diphenylethanethioate hydrochloride
Molecular Weight: 363.94454 g/mol
Molecular Formula: C20H26ClNOS
Boiling Point: 441.8 °C at 760 mmHg
Flash Point: 221 °C
Enthalpy of Vaporization: 69.92 kJ/mol
Vapour Pressure: 5.27E-08 mmHg at 25 °C
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 9
Exact Mass: 363.142363
MonoIsotopic Mass: 363.142363
Topological Polar Surface Area: 20.3
Heavy Atom Count: 24
Complexity: 313
Canonical SMILES: CCN(CC)CCSC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.Cl
InChI: InChI=1S/C20H25NOS.ClH/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,19H,3-4,15-16H2,1-2H3;1H
InChIKey: MZWKCFGWAWRHDY-UHFFFAOYSA-N
EINECS of S-(2-(Diethylamino)ethyl) diphenylthioacetate hydrochloride (CAS NO.548-68-5): 208-955-7
Toxicity Data With Reference
| 1. | orl-rat LD50:2720 mg/kg | 29ZVAB Handbook of Analytical Toxicology ,Sunshine, I., ed.,Cleveland, OH.: Chemical Rubber Co.,1969,117. | ||
| 2. | ipr-rat LD50:1500 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 89 (1947),131. | ||
| 3. | imp-rat LD50:1500 mg/kg | 29ZVAB Handbook of Analytical Toxicology ,Sunshine, I., ed.,Cleveland, OH.: Chemical Rubber Co.,1969,117. | ||
| 4. | orl-mus LD50:443 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 89 (1947),131. | ||
| 5. | ipr-mus LD50:187 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 89 (1947),131. | ||
| 6. | ivn-mus LD50:30 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 89 (1947),131. | ||
| 7. | orl-dog LD50:1500 mg/kg | 29ZVAB Handbook of Analytical Toxicology ,Sunshine, I., ed.,Cleveland, OH.: Chemical Rubber Co.,1969,117. | ||
| 8. | ivn-dog LD50:30 mg/kg | 29ZVAB Handbook of Analytical Toxicology ,Sunshine, I., ed.,Cleveland, OH.: Chemical Rubber Co.,1969,117. | ||
| 9. | ivn-rbt LD50:19 mg/kg | 29ZVAB Handbook of Analytical Toxicology ,Sunshine, I., ed.,Cleveland, OH.: Chemical Rubber Co.,1969,117. |
Safety Profile
Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion and implant. See also ESTERS. When heated to decomposition it emits very toxic fumes of NOx, SOx, and HCl.
Specification
S-(2-(Diethylamino)ethyl) diphenylthioacetate hydrochloride (CAS NO.548-68-5) is also named as 2-(Diethylamino)ethyl diphenylthioacetate hydrochloride ; 2-Diethylaminoethylester kyseliny difenylthiooctove hydrochlorid ; 2-Diethylaminoethylester kyseliny difenylthiooctove hydrochlorid [Czech] ; 23B ; Benzeneethanethioic acid, alpha-phenyl-, S-(2-
(diethylamino)ethyl) ester hydrochloride ; Diphenylthiolacetic acid 2-diethylaminoethyl ester hydrochloride ; S-(2-(Diethylamino)ethyl) diphenylthioacetate hydrochloride ; Thiphen ; Thiphenamil HCl ; Thiphenamil hydrochloride ; Tifen ; Tiphen ; Trocinat ; Trocinate ; Trocinate hydrochloride ; UNII-4OQ4SP44R2 ; beta-Diethylaminoethyl diphenylthioacetate hydrochloride .