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| CAS No.: | 761446-45-1 |
|---|---|
| Name: | 1-Benzyl-1H-pyrazole-4-boronic acid pinacol ester |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C16H21BN2O2 |
| Molecular Weight: | 284.166 |
| Synonyms: | 1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; |
| EINECS: | 671-685-7 |
| Density: | 1.071 g/cm3 |
| Melting Point: | 86-90 °C(lit.) |
| Boiling Point: | 427.932 °C at 760 mmHg |
| Flash Point: | 212.606 °C |
| Solubility: | insoluble in water |
| Appearance: | off-white to light yellow crystal |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25-37/39-26 |
| PSA: | 36.28000 |
| LogP: | 2.23060 |
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Specification
The 1-Benzyl-1H-pyrazole-4-boronic acid pinacol ester, with the CAS registry number 761446-45-1, is also known as 1H-Pyrazole, 1-(phenylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-. It belongs to the product category of API intermediates. This chemical's molecular formula is C16H21BN2O2 and molecular weight is 284.16. What's more, its systematic name is 1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
Physical properties of 1-Benzyl-1H-pyrazole-4-boronic acid pinacol ester are: (1)#H bond acceptors: 4; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 3; (4)Polar Surface Area: 36.28 Å2; (5)Index of Refraction: 1.543; (6)Molar Refractivity: 83.584 cm3; (7)Molar Volume: 265.362 cm3; (8)Polarizability: 33.135×10-24cm3; (9)Surface Tension: 36.5 dyne/cm; (10)Density: 1.071 g/cm3; (11)Flash Point: 212.606 °C; (12)Enthalpy of Vaporization: 65.657 kJ/mol; (13)Boiling Point: 427.932 °C at 760 mmHg; (14)Vapour Pressure: 0 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. You should not breathe dust. When using it, you must avoid contact with skin and eyes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: O1B(OC(C)(C)C1(C)C)c2cn(nc2)Cc3ccccc3
(2)Std. InChI: InChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3
(3)Std. InChIKey: ZVPORPUUZXIPEF-UHFFFAOYSA-N