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1-(tert-Butoxycarbonyl)pyrazole-4-boronic acid

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Name

1-(tert-Butoxycarbonyl)pyrazole-4-boronic acid

EINECS N/A
CAS No. 947533-31-5 Density 1.215 g/cm3
PSA 84.58000 LogP -0.65390
Solubility N/A Melting Point 157-161 °C
Formula C8H13BN2O4 Boiling Point 374.11 °C at 760 mmHg
Molecular Weight 240.067 Flash Point 180.055 °C
Transport Information N/A Appearance N/A
Safety 26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 947533-31-5 (1-tert-Butoxycarbonyl-1H-pyrazole-4-boronic acid) Hazard Symbols IrritantXi
Synonyms

1-tert-Butoxycarbonyl-1H-pyrazole-4-boronic acid;N-Boc-1H-pyrazole-4-boronic acid;

 

1-(tert-Butoxycarbonyl)pyrazole-4-boronic acid Specification

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

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