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| CAS No.: | 552846-17-0 |
|---|---|
| Name: | 1-Boc-pyrazole-4-boronic acid pinacol ester |
| Article Data: | 24 |
| Molecular Structure: | |
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| Formula: | C14H23BN2O4 |
| Molecular Weight: | 294.159 |
| Synonyms: | 1,1-Dimethylethyl4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate;1-Boc-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-tert-Butoxycarbonyl-4-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylic acidtert-butyl ester;4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acidtert-butyl ester;tert-Butyl4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyrazole-carboxylate;tert-Butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate; |
| Density: | 1.097 g/cm3 |
| Melting Point: | 82-86 °C(lit.) |
| Boiling Point: | 387.895 °C at 760 mmHg |
| Flash Point: | 188.393 °C |
| Solubility: | insoluble in water |
| Appearance: | white to beige crystalline powder |
| Hazard Symbols: |
 Xn
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| Risk Codes: | 36/37/38-22 |
| Safety: | 22-24/25-37/39-26 |
| PSA: | 62.58000 |
| LogP: | 1.96550 |
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Specification
The 1-Boc-pyrazole-4-boronic acid pinacol ester ,its cas register number is 552846-17-0.It also can be called as 1H-Pyrazole-1-carboxylicacid, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, 1,1-dimethylethyl ester and the IUPAC name about this chemical is Tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate .It insoluble in water and it can be stored in refrigerator (+4°C).
The 1-Boc-pyrazole-4-boronic acid pinacol ester is a white to beige crystalline powder.It is a dangerous chemical, because it irritating to eyes, respiratory system and skin, also it is harmful if swallowed. In the using process, you need to wear suitable gloves and eye/face protection, and avoid contact with skin and eyes, do not breathe dust, in addition, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
Following are the chemical properties about 1-Boc-pyrazole-4-boronic acid pinacol ester (1)#H bond acceptors: 6 ; (2)#H bond donors: 0 ; (3)#Freely Rotating Bonds: 3 ; (4)Polar Surface Area: 62.58Å2 ; (5)Index of Refraction: 1.502 ; (6)Molar Refractivity: 79.133 cm3 ; (7)Molar Volume: 268.24 cm3 ; (8)Polarizability: 31.371x10-24cm3 ; (9)Surface Tension: 33.803 dyne/cm ; (10)Enthalpy of Vaporization: 63.703 kJ/mol ; (11)Vapour Pressure: 0 mmHg at 25°C
This chemical can be described computed from structure:
(1)Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C(=O)OC(C)(C)C
(2)InChI: InChI=1S/C14H23BN2O4/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h8-9H,1-7H3
(3)InChIKey: IPISOFJLWYBCAV-UHFFFAOYSA-N