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| CAS No.: | 40064-68-4 |
|---|---|
| Name: | 3-Isothiazolemethanamine |
| Molecular Structure: | |
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| Formula: | C4H6N2S |
| Molecular Weight: | 114.17 |
| Synonyms: | 3-(Aminomethyl)isothiazole;1-(1,2-thiazol-3-yl)methanamine;(isothiazol-3-yl)methanamine; |
| Density: | 1.239 g/cm3 |
| Boiling Point: | 120.131 °C at 760 mmHg |
| Flash Point: | 26.454 °C |
| PSA: | 67.15000 |
| LogP: | 1.30210 |
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Specification
The 3-Isothiazolemethanamine with the CAS number 40064-68-4 is also called (isothiazol-3-yl)methanamine. The systematic name is 1-(1,2-thiazol-3-yl)methanamine. Its molecular formula is C4H6N2S. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the 3-Isothiazolemethanamine are: (1)ACD/LogP: 0.48; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 6; (7)#H bond acceptors: 2; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 67.15 Å2; (11)Index of Refraction: 1.592; (12)Molar Refractivity: 31.18 cm3; (13)Molar Volume: 92.125 cm3; (14)Polarizability: 12.361×10-24cm3; (15)Surface Tension: 54.604 dyne/cm; (16)Enthalpy of Vaporization: 35.826 kJ/mol; (17)Vapour Pressure: 15.457 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: NCc1ccsn1
(2)InChI: InChI=1/C4H6N2S/c5-3-4-1-2-7-6-4/h1-2H,3,5H2
(3)InChIKey: FJGCCKCEAWBXCV-UHFFFAOYAM