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| CAS No.: | 288-16-4 |
|---|---|
| Name: | Isothiazole |
| Molecular Structure: | |
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| Formula: | C3H3NS |
| Molecular Weight: | 85.1295 |
| Synonyms: | 1,2-Thiazole;2-Azathiophene; |
| Density: | 1.18 g/cm3 |
| Melting Point: | 176 °C (decomp)(Solv: water (7732-18-5)) |
| Boiling Point: | 19.974 °C at 760 mmHg |
| Flash Point: | -31.787 °C |
| PSA: | 41.13000 |
| LogP: | 1.14310 |
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Specification
The CAS register number of Isothiazole is 288-16-4. It also can be called as 1,2-Thiazol and the IUPAC name about this chemical is 1,2-thiazole. The molecular formula about this chemical is C3H3NS and the molecular weight is 85.13.
Physical properties about Isothiazole are: (1)ACD/LogP: 0.81; (2)ACD/LogD (pH 5.5): 0.8; (3)ACD/LogD (pH 7.4): 0.81; (4)ACD/BCF (pH 5.5): 2.35; (5)ACD/BCF (pH 7.4): 2.43; (6)ACD/KOC (pH 5.5): 63.65; (7)ACD/KOC (pH 7.4): 65.61; (8)#H bond acceptors: 1; (9)Polar Surface Area: 41.13Å2; (10)Index of Refraction: 1.542; (11)Molar Refractivity: 22.72 cm3; (12)Molar Volume: 72.1 cm3; (13)Polarizability: 9.01x10-24cm3; (14)Surface Tension: 42.8 dyne/cm; (15)Enthalpy of Vaporization: 25.57 kJ/mol; (16)Boiling Point: 20 °C at 760 mmHg; (17)Vapour Pressure: 908 mmHg at 25°C.
Preparation: this chemical can be prepared by thiosulfuric acid S-(3-oxo-cis-propenyl) ester; sodium salt. This reaction will need reagent NH3 liq.. The reaction time is 2 hour(s) with reaction temperature of -60 - 20 ℃. The yield is about 60%.
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Uses of Isothiazole: it can be used to produce isothiazole-5-carbaldehyde with N,N-dimethyl-formamide at temperature of -78 ℃. This reaction will need reagent n-BuLi and solvent tetrahydrofuran with reaction time of 1 hours. The yield is about 73%.
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You can still convert the following datas into molecular structure:
(1)SMILES: n1sccc1
(2)InChI: InChI=1/C3H3NS/c1-2-4-5-3-1/h1-3H
(3)InChIKey: ZLTPDFXIESTBQG-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C3H3NS/c1-2-4-5-3-1/h1-3H
(5)Std. InChIKey: ZLTPDFXIESTBQG-UHFFFAOYSA-N