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| CAS No.: | 930-42-7 |
|---|---|
| Name: | 4-Bromo-3-methyl-isothiazole |
| Molecular Structure: | |
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| Formula: | C4H4BrNS |
| Molecular Weight: | 178.052 |
| Synonyms: | 4-Bromo-3-methylisothiazole;Isothiazole,4-bromo-3-methyl-; |
| Density: | 1.702 g/cm3 |
| Boiling Point: | 106.058 °C at 760 mmHg |
| Flash Point: | 17.944 °C |
| PSA: | 41.13000 |
| LogP: | 2.21400 |
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Specification
4-Bromo-3-methyl-1,2-thiazole is an organic compound with the formula C4H4BrNS, and its systematic name is the same with the product name. With the CAS registry number 930-42-7, it is also named as Isothiazole,4-bromo-3-methyl-. In addition, the molecular weight is 178.05.
Physical properties of 4-Bromo-3-methyl-1,2-thiazole are: (1)ACD/LogP: 2.133; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 2.13; (5)ACD/BCF (pH 5.5): 24.60; (6)ACD/BCF (pH 7.4): 24.61; (7)ACD/KOC (pH 5.5): 344.44; (8)ACD/KOC (pH 7.4): 344.65; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.13 Å2; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 35.244 cm3; (15)Molar Volume: 104.597 cm3; (16)Polarizability: 13.972×10-24cm3; (17)Surface Tension: 46.2 dyne/cm; (18)Density: 1.702 g/cm3; (19)Flash Point: 17.944 °C; (20)Enthalpy of Vaporization: 33.07 kJ/mol; (21)Boiling Point: 106.058 °C at 760 mmHg; (22)Vapour Pressure: 33.5 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1csnc1C
(2)Std. InChI: InChI=1S/C4H4BrNS/c1-3-4(5)2-7-6-3/h2H,1H3
(3)Std. InChIKey: IXHNFDZCYLIMQS-UHFFFAOYSA-N