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| CAS No.: | 52024-29-0 |
|---|---|
| Name: | 6-MORPHOLINO-3-PYRIDINYL ISOTHIOCYANATE |
| Molecular Structure: | |
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| Formula: | C10H11N3OS |
| Molecular Weight: | 221.283 |
| Synonyms: | 6-MORPHOLINO-3-PYRIDINYL ISOTHIOCYANATE;4-(5-Isothiocyanatopyridin-2-yl)morpholine;6-(Morpholin-4-yl)pyridin-3-yl isothiocyanate;6-(Morpholin-4-yl)pyridin-3-yl isothiocyanate, 5-Isothiocyanato-2-(morpholin-4-yl)pyridine;4-(5-Isothiocyanato-2-pyridinyl)morpholine |
| Density: | 1.28g/cm3 |
| Boiling Point: | 422.631 °C at 760 mmHg |
| Flash Point: | 209.4 °C |
| Hazard Symbols: | R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system |
| Risk Codes: | Xn:Harmful; ">  Xn:Harmful; |
| PSA: | 69.81000 |
| LogP: | 1.71750 |
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Specification
The Morpholine,4-(5-isothiocyanato-2-pyridinyl)-, with CAS registry number 52024-29-0, has the systematic name of 4-(5-isothiocyanato-2-pyridyl)morpholine. Besides this, it is also called 6-Morpholino-3-pyridinyl isothiocyanate. And the chemical formula of this chemical is C10H11N3OS.
Physical properties of Morpholine,4-(5-isothiocyanato-2-pyridinyl)-: (1)ACD/LogP: 3.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.293; (4)ACD/LogD (pH 7.4): 3.294; (5)ACD/BCF (pH 5.5): 187.374; (6)ACD/BCF (pH 7.4): 187.785; (7)ACD/KOC (pH 5.5): 1472.784; (8)ACD/KOC (pH 7.4): 1476.015; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 69.81 Å2; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 62.311 cm3; (15)Molar Volume: 171.963 cm3; (16)Polarizability: 24.702×10-24cm3; (17)Surface Tension: 47.927 dyne/cm; (18)Density: 1.287 g/cm3; (19)Flash Point: 209.4 °C; (20)Enthalpy of Vaporization: 67.683 kJ/mol; (21)Boiling Point: 422.631 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(ncc1N=C=S)N2CCOCC2
(2)InChI: InChI=1/C10H11N3OS/c15-8-12-9-1-2-10(11-7-9)13-3-5-14-6-4-13/h1-2,7H,3-6H2
(3)InChIKey: VLZWMPRZGPULIU-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C10H11N3OS/c15-8-12-9-1-2-10(11-7-9)13-3-5-14-6-4-13/h1-2,7H,3-6H2
(5)Std. InChIKey: VLZWMPRZGPULIU-UHFFFAOYSA-N