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| CAS No.: | 2103-88-0 |
|---|---|
| Name: | 2-MERCAPTO-4-PHENYLTHIAZOLE |
| Article Data: | 24 |
| Molecular Structure: | |
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|
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| Formula: | C9H7NS2 |
| Molecular Weight: | 193.293 |
| Synonyms: | 2-Thiazolethiol,4-phenyl- (7CI);4-Thiazoline-2-thione, 4-phenyl- (8CI);4-Phenyl-1,3-thiazole-2-thiol;4-Phenyl-2-mercaptothiazole;4-Phenyl-4-thiazoline-2-thione;4-Phenylthiazole-2-thiol;NSC 678; |
| EINECS: | 218-274-7 |
| Density: | 1.288 g/cm3 |
| Melting Point: | 167-172 °C |
| Boiling Point: | 343.263 °C at 760 mmHg |
| Flash Point: | 161.4 °C |
| Appearance: | WHITE TO BROWN POWDER, CRYSTALS OR. CRYSTALLINE POWDER AND/OR CHUNKS |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-41 |
| Safety: | 26-37/39 |
| PSA: | 79.93000 |
| LogP: | 3.09880 |
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Specification
The 2-Mercapto-4-phenylthiazole, with the CAS registry number 2103-88-0 and EINECS registry number 218-274-7, has the systematic name of 4-phenyl-1,3-thiazole-2(3H)-thione. It belongs to the following product categories: Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks; Thiazoles. What's more, it should be stored in the dry and cool sealed containers, and it also should avoid contacting with oxide and alkali. And the molecular formula of the chemical is C9H7NS2.
The characteristics of 2-Mercapto-4-phenylthiazole are as followings: (1)ACD/LogP: 3.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.09; (4)ACD/LogD (pH 7.4): 2.96; (5)ACD/BCF (pH 5.5): 131.71; (6)ACD/BCF (pH 7.4): 97.37; (7)ACD/KOC (pH 5.5): 1143.57; (8)ACD/KOC (pH 7.4): 845.47; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 60.63 Å2; (13)Index of Refraction: 1.744; (14)Molar Refractivity: 57.06 cm3; (15)Molar Volume: 140.9 cm3; (16)Polarizability: 22.6×10-24cm3; (17)Surface Tension: 68.5 dyne/cm; (18)Density: 1.37 g/cm3; (19)Flash Point: 155.2 °C; (20)Enthalpy of Vaporization: 57.59 kJ/mol; (21)Boiling Point: 333.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00014 mmHg at 25°C.
Uses of 2-Mercapto-4-phenylthiazole: It can react with 5-chloro-2-nitrobenzonitrile to produce 2-nitro-5-(4-phenyl-thiazol-2-ylsulfanyl)-benzonitrile. This reaction will need reagent K2CO3, and the menstruum acetone. The reaction time is 20 hours with ambient temperature, and the yield is about 40%.
You should be cautious while dealing with this chemical. It is harmful if swallowed, and has risk of serious damage to eyes. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C2S\C=C(\c1ccccc1)N2
(2)InChI: InChI=1/C9H7NS2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)
(3)InChIKey: CYCKHTAVNBPQDB-UHFFFAOYAX
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD | oral | > 500mg/kg (500mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 24, 1953. |