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| CAS No.: | 85508-99-2 |
|---|---|
| Name: | 4-Bromo-3-methyl-isothiazol-5-ylamine |
| Molecular Structure: | |
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| Formula: | C4H5BrN2S |
| Molecular Weight: | 193.067 |
| Synonyms: | 4-Bromo-3-methylisothiazol-5-amine; |
| Density: | 1.806 g/cm3 |
| Melting Point: | 102-106°C |
| Boiling Point: | 154.5 °C at 760 mmHg |
| Flash Point: | 47.2 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-37/38-41 |
| Safety: | 26-39 |
| PSA: | 67.15000 |
| LogP: | 2.37740 |
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- Total:12 Page 1 of 1 1
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Specification
The 4-Bromo-3-methyl-isothiazol-5-ylamine, with the CAS registry number of 85508-99-2, is also known as 4-Bromo-3-methylisothiazol-5-amine. Its molecular formula is C4H5BrN2S and molecular weight is 193.0649. What's more, its IUPAC name is 4-Bromo-3-methyl-1,2-thiazol-5-amine.
Physical properties about the 4-Bromo-3-methyl-isothiazol-5-ylamine are: (1)ACD/LogP: 1.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.33; (4)ACD/LogD (pH 7.4): 1.21; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 4.76; (7)ACD/KOC (pH 5.5): 13.71; (8)ACD/KOC (pH 7.4): 103.6; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 67.15 Å2; (13)Index of Refraction: 1.66; (14)Molar Refractivity: 39.47 cm3; (15)Molar Volume: 106.8 cm3; (16)Surface Tension: 60.8 dyne/cm; (17)Density: 1.806 g/cm3; (18)Flash Point: 47.2 °C; (19)Enthalpy of Vaporization: 39.13 kJ/mol; (20)Boiling Point: 154.5 °C at 760 mmHg; (21)Vapour Pressure: 3.17 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Nc1snc(C)c1Br
(2) InChI: InChI=1/C4H5BrN2S/c1-2-3(5)4(6)8-7-2/h6H2,1H3
(3) InChIKey: IICJMPBBIYDDKJ-UHFFFAOYAO