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CAS No.: | 96-53-7 |
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Name: | 2-Mercaptothiazoline |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C3H5NS2 |
Molecular Weight: | 119.211 |
Synonyms: | 1,3-Thiazolidin-2-thione;1,3-Thiazolidine-2-thione;2-Mercapto-2-thiazoline;2-Mercapto-4,5-dihydrothiazole;2-Mercapto-D2-thiazoline;2-Thiazolidinethione;2-Thiazoline-2-thiol;2-Thiothiazolidone;4,5-Dihydro-2-mercaptothiazole;4,5-Dihydrothiazole-2-thiol;Mercaptothiazoline;Metabasal;NSC 680;Sancelent2MT;Tetrahydrothiazole-2-thione;Thyroidan;WR 305;D2-Thiazoline-2-thiol; |
EINECS: | 202-512-1 |
Density: | 1.382 g/cm3 |
Melting Point: | 100-105 °C(lit.) |
Boiling Point: | 188.919 °C at 760 mmHg |
Flash Point: | 68.056 °C |
Solubility: | soluble in hot water |
Appearance: | white to beige fine crystalline powder |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
Safety: | 24/25 |
Transport Information: | UN 2811 6.1/PG 3 |
PSA: | 69.42000 |
LogP: | 0.93650 |
Reported in EPA TSCA Inventory.
The 2-Mercaptothiazoline, with the CAS registry number 96-53-7, is also known as 4,5-Dihydro-2-mercaptothiazole. It belongs to the product categories of API intermediates; Fine chemical; Pharmaceutical intermediate. Its EINECS number is 202-512-1. This chemical's molecular formula is C3H5NS2 and molecular weight is 119.20. What's more, its systematic name is 1,3-Thiazolidine-2-thione. Its classification code is Drug / Therapeutic Agent. This chemical should be sealed and stored in a cool and ventilated. Moreover, it should be protected from oxides, heat and fire. You should not breathe dust. When using it, you must avoid contact with skin and eyes. It is used as medical intermediate. This chemical can be prepared by aminoethyl sulfate and carbon disulfide with base catalysis.
Physical properties of 2-Mercaptothiazoline are: (1)ACD/LogP: 0.823; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.82; (4)ACD/LogD (pH 7.4): 0.82; (5)ACD/BCF (pH 5.5): 2.49; (6)ACD/BCF (pH 7.4): 2.49; (7)ACD/KOC (pH 5.5): 66.82; (8)ACD/KOC (pH 7.4): 66.82; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 69.42 Å2; (13)Index of Refraction: 1.682; (14)Molar Refractivity: 32.666 cm3; (15)Molar Volume: 86.271 cm3; (16)Polarizability: 12.95×10-24cm3; (17)Surface Tension: 68.1 dyne/cm; (18)Density: 1.382 g/cm3; (19)Flash Point: 68.056 °C; (20)Enthalpy of Vaporization: 42.513 kJ/mol; (21)Boiling Point: 188.919 °C at 760 mmHg; (22)Vapour Pressure: 0.6 mmHg at 25°C.
Uses of 2-Mercaptothiazoline: it can be used to produce 3-benzoyl-thiazolidine-2-thione at the temperature of 50 °C. It will need reagent Et3N and solvent tetrahydrofuran with the reaction time of 30 min. The yield is about 97%.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C1SCCN1
(2)Std. InChI: InChI=1S/C3H5NS2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)
(3)Std. InChIKey: WGJCBBASTRWVJL-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 200mg/kg (200mg/kg) | Radiation Research. Vol. 7, Pg. 22, 1957. | |
mouse | LDLo | oral | 710mg/kg (710mg/kg) | Archives of Environmental Contamination and Toxicology. Vol. 14, Pg. 111, 1985. | |
rat | LD50 | oral | 300mg/kg (300mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 90, Pg. 260, 1947. | |
rat | LDLo | intraperitoneal | 500mg/kg (500mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 97, Pg. 478, 1949. |