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| CAS No.: | 24295-03-2 |
|---|---|
| Name: | 2-Acetylthiazole |
| Molecular Structure: | |
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| Formula: | C5H5NOS |
| Molecular Weight: | 127.167 |
| Synonyms: | 1-(Thiazol-2-yl)ethan-1-one;Methyl 2-thiazolyl ketone;Ethanone, 1-(2-thiazolyl)-;1-(1,3-thiazol-2-yl)ethanone;5-Acetylthiazole;Methyl 5-thiazolyl ketone;FEMA No. 3328;Ketone, methyl 2-thiazolyl;1-(2-Thiazolyl)ethanone;2-Thiazolyl methyl ketone;2-Acetyl-1,3-thiazole;1-(thiazol-2-yl)ethanone; |
| EINECS: | 246-134-5 |
| Density: | 1.227 g/cm3 |
| Melting Point: | 65.5 °C |
| Boiling Point: | 212.509 °C at 760 mmHg |
| Flash Point: | 82.323 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 22-36-43-36/37/38 |
| Safety: | 26-36/37-24/25-36 |
| PSA: | 58.20000 |
| LogP: | 1.34570 |
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Specification
The IUPAC name of 2-Acetylthiazole is 1-(1,3-thiazol-2-yl)ethanone. With the CAS registry number 24295-03-2, it is also named as 2-Thiazolyl methyl ketone. The product's categories are AcetyL Group; Sulphur Derivatives; Thiazoles; Thiazole Flavor; Building Blocks; Heterocyclic Building Blocks; Alphabetical Listings; Flavors and Fragrances. It is white to light yellow crystal powder which should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.737; (4)ACD/LogD (pH 7.4): 0.737; (5)ACD/BCF (pH 5.5): 2.138; (6)ACD/BCF (pH 7.4): 2.138; (7)ACD/KOC (pH 5.5): 59.953; (8)ACD/KOC (pH 7.4): 59.953; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.545; (13)Molar Refractivity: 32.756 cm3; (14)Molar Volume: 103.667 cm3; (15)Polarizability: 12.986×10-24 cm3; (16)Surface Tension: 45.853 dyne/cm; (17)Enthalpy of Vaporization: 44.881 kJ/mol; (18)Vapour Pressure: 0.173 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 2; (21)Exact Mass: 127.009184; (22)MonoIsotopic Mass: 127.009184; (23)Topological Polar Surface Area: 58.2; (24)Heavy Atom Count: 8; (25)Complexity: 105.
Preparation of 2-Acetylthiazole: First, acetaldehyde react with 2-bromothiazole which is treated by butyl lithium. Then we can get the product by oxidation of manganese vitriol.
Uses of 2-Acetylthiazole: It is used to blend food flavor. It also can react with furfural to get 3-furan-2-yl-3-hydroxy-1-thiazol-2-yl-propan-1-one. This reaction needs reagent tert-BuOLi and solvent tetrahydrofuran at temperature of -50 °C. The reaction time is 2 hours. The yield is 58%.
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When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. So people should avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing and gloves.
People can use the following data to convert to the molecule structure.
1. SMILES:CC(=O)c1nccs1
2. InChI:InChI=1/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3
3. InChIKey:MOMFXATYAINJML-UHFFFAOYAH