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Name |
5-tert-Butyl-3-isoxazolyl isocyanate |
EINECS | N/A |
CAS No. | 55809-53-5 | Density | 1.11 g/cm3 |
PSA | 55.46000 | LogP | 1.93940 |
Solubility | N/A | Melting Point |
N/A |
Formula | C8H10N2O2 | Boiling Point | 221.4 °C at 760 mmHg |
Molecular Weight | 166.18 | Flash Point | 87.7 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure |
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Hazard Symbols | N/A |
Synonyms |
5-tert-Butyl-3-isocyanato-1,2-oxazole;5-tert-Butyl-3-isocyanatoisoxazole; |
The CAS registry number of Isoxazole, 5-(1,1-dimethylethyl)-3-isocyanato- is 55809-53-5. The systematic name is 5-tert-butyl-3-isocyanatoisoxazole. In addition, the molecular formula is C8H10N2O2 and the molecular weight is 166.18. It should be stored in a cool and dry place.
Physical properties about Isoxazole, 5-(1,1-dimethylethyl)-3-isocyanato- are: (1)ACD/LogP: 2.13 ; (2)ACD/LogD (pH 5.5): 2.13; (3)ACD/LogD (pH 7.4): 2.13; (4)ACD/BCF (pH 5.5): 24.57; (5)ACD/BCF (pH 7.4): 24.57; (6)ACD/KOC (pH 5.5): 344.29; (7)ACD/KOC (pH 7.4): 344.29; (8)#H bond acceptors: 4 ; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 55.46 Å2; (11)Index of Refraction: 1.519; (12)Molar Refractivity: 45.18 cm3; (13)Molar Volume: 148.7 cm3; (14)Polarizability: 17.91 ×10-24cm3; (15)Surface Tension: 36.3 dyne/cm; (16)Density: 1.11 g/cm3; (17)Flash Point: 87.7 °C; (18)Enthalpy of Vaporization: 45.78 kJ/mol; (19)Boiling Point: 221.4 °C at 760 mmHg; (20)Vapour Pressure: 0.108 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C=N\c1cc(on1)C(C)(C)C
(2)InChI: InChI=1/C8H10N2O2/c1-8(2,3)6-4-7(9-5-11)10-12-6/h4H,1-3H3
(3)InChIKey: IQMVRIMSTBTDLV-UHFFFAOYAX