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| CAS No.: | 5735-41-1 |
|---|---|
| Name: | 1-Hydroxy-2,1-benzoxaborolane |
| Article Data: | 32 |
| Molecular Structure: | |
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|
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| Formula: | C7H7BO2 |
| Molecular Weight: | 133.942 |
| Synonyms: | 2,1-Benzoxaborol-1(3H)-ol;Boronophthalide; |
| Density: | 1.18g/cm3 |
| Melting Point: | 98-100°C |
| Boiling Point: | 237.2 °C at 760 mmHg |
| Flash Point: | 97.2 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 29.46000 |
| LogP: | -0.09570 |
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Specification
The 1-Hydroxy-2,1-benzoxaborolane, with cas registry number 5735-41-1, belongs to the following product categories: (1)blocks; (2)BoronicAcids. It has the systematic name of 2,1-benzoxaborol-1(3H)-ol. And its IUPAC name is 1-hydroxy-3H-2,1-benzoxaborole. What's more, this chemical should be kept cold.
Physical properties about this chemical are: (1)#H bond acceptors: 2; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 1; (4)Polar Surface Area: 18.46 Å2; (5)Index of Refraction: 1.55; (6)Molar Refractivity: 36.07 cm3; (7)Molar Volume: 113 cm3; (8)Polarizability: 14.3×10-24cm3; (9)Surface Tension: 39.6 dyne/cm; (10)Enthalpy of Vaporization: 50.09 kJ/mol; (11)Vapour Pressure: 0.0249 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-bromo-benzyl alcohol and boric acid triisopropyl ester. This reaction will need reagent n-BuLi and solvent tetrahydrofuran, hexane. The temperature of this reaction is -78 - 20 ℃. The yield is about 86%.
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Uses of 1-Hydroxy-2,1-benzoxaborolane: it can be used to produce 2-hydroxymethyl-phenol. This reaction will need reagent 30 % H2O2 and solvent tetrahydrofuran, H2O. The reaction time is 30 hour(s). The yield is about 100%.
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When you are using this chemical, please be cautious about it as the following:
The 1-Hydroxy-2,1-benzoxaborolane irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: OB1OCc2ccccc12
(2)InChI: InChI=1/C7H7BO2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4,9H,5H2
(3)InChIKey: XOQABDOICLHPIS-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C7H7BO2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4,9H,5H2
(5)Std. InChIKey: XOQABDOICLHPIS-UHFFFAOYSA-N