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| CAS No.: | 171364-83-3 |
|---|---|
| Name: | 4-Nitrophenylboronic acid pinacol ester |
| Article Data: | 65 |
| Molecular Structure: | |
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| Formula: | C12H16BNO4 |
| Molecular Weight: | 249.074 |
| Synonyms: | (4-Nitrophenyl)boronicacid pinacol ester;2-(4-Nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-Tetramethyl-2-(4-nitrophenyl)-[1,3,2]dioxaborolane;1,3,2-Dioxaborolane, 4,4,5,5-tetramethyl-2-(4-nitrophenyl)-;4-Nitrobenzeneboronic acid, pinacol ester;4-Nitrophenylboronic acid pinacol ester; |
| Density: | 1.148 g/cm3 |
| Melting Point: | 112-116 °C(lit.) |
| Boiling Point: | 357.544 °C at 760 mmHg |
| Flash Point: | 170.037 °C |
| Solubility: | Slightly soluble in water. |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 64.28000 |
| LogP: | 2.41720 |
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Specification
The 4-Nitrophenylboronic acid pinacol ester, with the CAS registry number 171364-83-3, has the systematic name and IUPAC name of 4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane. It belongs to the following product categories: Blocks; BoronicAcids; NitroCompounds; Aryl; Boronic ester; Organoborons. And the molecular formula of the chemical is C12H16BNO4.
The characteristics of 4-Nitrophenylboronic acid pinacol ester are as followings: (1)#H bond acceptors: 5; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 2; (4)Polar Surface Area: 64.28 Å2; (5)Index of Refraction: 1.515; (6)Molar Refractivity: 65.49 cm3; (7)Molar Volume: 216.8 cm3; (8)Polarizability: 25.96×10-24cm3; (9)Surface Tension: 38.1 dyne/cm; (10)Density: 1.14 g/cm3; (11)Flash Point: 170 °C; (12)Enthalpy of Vaporization: 57.92 kJ/mol; (13)Boiling Point: 357.5 °C at 760 mmHg; (14)Vapour Pressure: 5.58E-05 mmHg at 25°C.
Preparation of 4-Nitrophenylboronic acid pinacol ester: This chemical can be prepared by 4-Nitrophenyl-trifluormethansulfonat and Phenyltriflat. The reaction will need reagent 1,1'-bis(diphenylphosphino)ferrocene and KOAc, catalyst dioxane, and the menstruum dioxane. The reaction time is 6 hours with temperature of 80°C, and the yield is about 86%.
Uses of 4-Nitrophenylboronic acid pinacol ester: It can react with benzo[de]isoquinoline-1,3-dione to produce 2-(4-nitro-phenyl)-benzo[de]isoquinoline-1,3-dione. This reaction will need reagent Cu(OAc)2, triethylamine and O2, catalyst molecular sieves 4 Angstroem, and the menstruum CH2Cl2. The reaction time is 20 hours with temperature of 20°C, and the yield is about 43%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c2ccc(B1OC(C)(C)C(O1)(C)C)cc2
(2)InChI: InChI=1/C12H16BNO4/c1-11(2)12(3,4)18-13(17-11)9-5-7-10(8-6-9)14(15)16/h5-8H,1-4H3
(3)InChIKey: LUWACRUAJXZANC-UHFFFAOYAZ