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CAS No.: | 947533-31-5 |
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Name: | 1-tert-Butoxycarbonyl-1H-pyrazole-4-boronic acid |
Molecular Structure: | |
Formula: | C8H13BN2O4 |
Molecular Weight: | 240.067 |
Synonyms: | 1-tert-Butoxycarbonyl-1H-pyrazole-4-boronic acid;N-Boc-1H-pyrazole-4-boronic acid; |
Density: | 1.215 g/cm3 |
Melting Point: | 157-161 °C |
Boiling Point: | 374.11 °C at 760 mmHg |
Flash Point: | 180.055 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26 |
PSA: | 84.58000 |
LogP: | -0.65390 |
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The 1-tert-Butoxycarbonyl-1H-pyrazole-4-boronic acid, with the CAS registry number 947533-31-5, has the systematic name of(1-tert-butoxycarbonylpyrazol-4-yl)boronic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C8H13BN2O4.
The characteristics of 1-tert-Butoxycarbonyl-1H-pyrazole-4-boronic acid are as followings: (1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): 0.39; (5)#H bond acceptors: 6; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 84.58 Å2; (9)Index of Refraction: 1.515; (10)Molar Refractivity: 52.62 cm3; (11)Molar Volume: 174.4 cm3; (12)Polarizability: 20.86×10-24cm3; (13)Surface Tension: 41.6 dyne/cm; (14)Density: 1.21 g/cm3; (15)Flash Point: 180.1 °C; (16)Enthalpy of Vaporization: 65.56 kJ/mol; (17)Boiling Point: 374.1 °C at 760 mmHg; (18)Vapour Pressure: 2.92E-06 mmHg at 25°C.
This chemical irritates to eyes, respiratory system and skin. Therefore, you had better take the wear suitable protective clothing while dealing with this chemical.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: B(c1cnn(c1)C(=O)OC(C)(C)C)(O)O
(2)InChI: InChI=1/C8H13BN2O4/c1-8(2,3)15-7(12)11-5-6(4-10-11)9(13)14/h4-5,13-14H,1-3H3
(3)InChIKey: IUEPVMMFUSDDBJ-UHFFFAOYAI