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| CAS No.: | 693-92-5 |
|---|---|
| Name: | 3-METHYLISOTHIAZOLE |
| Molecular Structure: | |
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| Formula: | C4H5NS |
| Molecular Weight: | 99.1564 |
| Synonyms: | 3-Methylisothiazole; |
| Density: | 1.121 g/cm3 |
| Melting Point: | 167-168℃ (water ) |
| Boiling Point: | 49.7 °C at 760 mmHg |
| Flash Point: | -15.8±13.0℃ |
| PSA: | 41.13000 |
| LogP: | 1.45150 |
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- Total:19 Page 1 of 1 1
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Specification
The Isothiazole, 3-methyl-, with the CAS registry number 693-92-5, is also known as 3-Methylisothiazole. This chemical's molecular formula is C4H5NS and molecular weight is 99.15. What's more, both its IUPAC name and systematic name are the same which is called 3-Methyl-1,2-thiazole.
Physical properties about Isothiazole, 3-methyl- are: (1)ACD/LogP: 1.27; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.21; (4)ACD/LogD (pH 7.4): 1.27; (5)ACD/BCF (pH 5.5): 4.73; (6)ACD/BCF (pH 7.4): 5.42; (7)ACD/KOC (pH 5.5): 101.85; (8)ACD/KOC (pH 7.4): 116.59; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.13Å2; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 27.55 cm3; (15)Molar Volume: 88.4 cm3; (16)Surface Tension: 39.9 dyne/cm; (17)Density: 1.121 g/cm3; (18)Enthalpy of Vaporization: 28.1 kJ/mol; (19)Boiling Point: 49.7 °C at 760 mmHg; (20)Vapour Pressure: 309 mmHg at 2 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: n1sccc1C
(2) InChI: InChI=1/C4H5NS/c1-4-2-3-6-5-4/h2-3H,1H3
(3) InChIKey: WOTIUKDGJBXFLG-UHFFFAOYAI