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Basic Information
CAS No.: 55809-53-5
Name: 5-TERT-BUTYL-3-ISOCYANATO-ISOXAZOLE
Molecular Structure:
Molecular Structure of 55809-53-5 (5-TERT-BUTYL-3-ISOCYANATO-ISOXAZOLE)
Formula: C8H10N2O2
Molecular Weight: 166.18
Synonyms: 5-tert-Butyl-3-isocyanato-1,2-oxazole;5-tert-Butyl-3-isocyanatoisoxazole;
Density: 1.11 g/cm3
Boiling Point: 221.4 °C at 760 mmHg
Flash Point: 87.7 °C
PSA: 55.46000
LogP: 1.93940
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Specification

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