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CAS No.: | 42242-08-0 |
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Name: | 3-Bromoisothiazolo[3,4-b]pyridine |
Molecular Structure: | |
Formula: | C6H3BrN2S |
Molecular Weight: | 215.0704 |
Synonyms: | Isothiazolo[3, 4-b]pyridine, 3-bromo-; |
Density: | 1.859 g/cm3 |
Boiling Point: | 300.9 °C at 760 mmHg |
Flash Point: | 135.8 °C |
PSA: | 54.02000 |
LogP: | 2.45380 |
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The 3-Bromoisothiazolo[3, 4-b]pyridine, with the CAS registry number 42242-08-0, is also known as Isothiazolo[3, 4-b]pyridine, 3-bromo-. This chemical's molecular formula is C6H3BrN2S and molecular weight is 215.0704. What's more, its IUPAC name is 3-Bromo-[1, 2]thiazolo[3, 4-b]pyridine.
Physical properties about 3-Bromoisothiazolo[3, 4-b]pyridine are: (1)ACD/LogP: 1.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.93; (4)ACD/LogD (pH 7.4): 1.93; (5)ACD/BCF (pH 5.5): 17.17; (6)ACD/BCF (pH 7.4): 17.17; (7)ACD/KOC (pH 5.5): 266.37; (8)ACD/KOC (pH 7.4): 266.37; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 54.02 Å2; (13)Index of Refraction: 1.733; (14)Molar Refractivity: 46.35 cm3; (15)Molar Volume: 115.6 cm3; (16)Polarizability: 18.37×10-24 cm3; (17)Surface Tension: 68.7 dyne/cm; (18)Density: 1.859 g/cm3; (19)Flash Point: 135.8 °C; (20)Enthalpy of Vaporization: 51.93 kJ/mol; (21)Boiling Point: 300.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00195 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Brc1snc2ncccc12
(2) InChI: InChI=1/C6H3BrN2S/c7-5-4-2-1-3-8-6(4)9-10-5/h1-3H
(3) InChIKey: PRXQXZJDIYHKFE-UHFFFAOYAG