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| CAS No.: | 2527-66-4 |
|---|---|
| Name: | 2-Methyl-1,2-benzothiazol-3(2H)-one |
| Article Data: | 31 |
| Molecular Structure: | |
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| Formula: | C8H7NOS |
| Molecular Weight: | 165.216 |
| Synonyms: | 2-Methyl-1,2-benzoisothiazolin-3-one;NSC 520046;1,2-Benzisothiazol-3(2H)-one,2-methyl-; |
| Density: | 1.316 g/cm3 |
| Melting Point: | 51 °C(Solv: ligroine (8032-32-4)) |
| Boiling Point: | 294.308 °C at 760 mmHg |
| Flash Point: | 131.793 °C |
| PSA: | 50.24000 |
| LogP: | 1.60000 |
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Specification
2-Methyl-1,2-benzothiazol-3(2H)-one is an organic compound with the formula C8H7NOS, and its systematic name is the same with the product name. With the CAS registry number 2527-66-4, it is also named as 1,2-Benzisothiazol-3(2H)-one,2-methyl-. In addition, the molecular weight is 165.21.
Physical properties of 2-Methyl-1,2-benzothiazol-3(2H)-one are: (1)ACD/LogP: 2; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.00; (4)ACD/LogD (pH 7.4): 2.00; (5)ACD/BCF (pH 5.5): 19.50; (6)ACD/BCF (pH 7.4): 19.50; (7)ACD/KOC (pH 5.5): 291.72; (8)ACD/KOC (pH 7.4): 291.72; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 45.61 Å2; (13)Index of Refraction: 1.65; (14)Molar Refractivity: 45.771 cm3; (15)Molar Volume: 125.555 cm3; (16)Polarizability: 18.145×10-24cm3; (17)Surface Tension: 51.50 dyne/cm; (18)Density: 1.316 g/cm3; (19)Flash Point: 131.793 °C; (20)Enthalpy of Vaporization: 53.394 kJ/mol; (21)Boiling Point: 294.308 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1c2ccccc2SN1C
(2)Std. InChI: InChI=1S/C8H7NOS/c1-9-8(10)6-4-2-3-5-7(6)11-9/h2-5H,1H3
(3)Std. InChIKey: RDWXSJCICPOOKO-UHFFFAOYSA-N