13331-27-6
3-Nitrophenylboronic acid
CAS: 13331-27-6
Molecular Formula: C6H6BNO4
13331-27-6 - Names and Identifiers
| Name | 3-Nitrophenylboronic acid |
| Synonyms | AKOS BRN-0128 3-NITROPHENYLBORIC ACID M-NITROPHENYLBORONIC ACID m-nitrobenzeneboronicacid 3-Nitrophenylboronic acid m-nitro-benzeneboronicaci 3-NITROPHENYLBORONIC ACID 3-NITROBENZENEBORONIC ACID 3-Nitrobenzeneboronic acid (3-nitrophenyl)-boronicaci |
| CAS | 13331-27-6 |
| InChI | InChI=1/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H |
| InChIKey | ZNRGSYUVFVNSAW-UHFFFAOYSA-N |
13331-27-6 - Physico-chemical Properties
| Molecular Formula | C6H6BNO4 |
| Molar Mass | 166.93 |
| Density | 1.40±0.1 g/cm3(Predicted) |
| Melting Point | 284-285 °C (dec.) (lit.) |
| Boling Point | 363.3±44.0 °C(Predicted) |
| Flash Point | 173.5°C |
| Water Solubility | soluble in hot water |
| Solubility | soluble in Ethanol,Methanol,Ether |
| Vapor Presure | 6.5E-06mmHg at 25°C |
| Appearance | White to bright yellow crystals |
| Color | Light yellow to pale brown |
| BRN | 2938638 |
| pKa | 6.93±0.10(Predicted) |
| Storage Condition | Keep in dark place,Sealed in dry,Room Temperature |
| Sensitive | Hygroscopic |
| Refractive Index | 1.573 |
| MDL | MFCD00007193 |
| Use | Catalytic alkene-carbon cyclization of alkyne dicarbonyl compounds. |
13331-27-6 - Risk and Safety
| Hazard Symbols | Xi - Irritant |
| Risk Codes | 36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S37/39 - Wear suitable gloves and eye/face protection S36 - Wear suitable protective clothing. |
| WGK Germany | 3 |
| RTECS | CY8980000 |
| TSCA | T |
| HS Code | 29310095 |
| Hazard Note | Harmful |
| Hazard Class | IRRITANT |
13331-27-6 - Introduction
Soluble in hot water, soluble in methanol.
Last Update：2022-10-16 17:13:26
13331-27-6 - Reference Information
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| Use | 3-nitrophenylboric acid is a boric acid derivative. Boric acid derivatives are widely used in organic synthesis for the formation of carbon-carbon bonds. In Suzuki coupling, aryl halides and boric acid aryl or vinyl ester or boric acid are coupled using Pd(PPh3)4. Catalytic alkene-carbon cyclization of alkyne dicarbonyl compounds. |
| preparation | under ice salt freezing, add a small amount of urea to colorless fuming nitric acid (50mL,1.20M) and cool to -15 ℃. Phenylboronic acid (9.02g,74mmol) was slowly added within 1-2 hours so that the temperature did not rise above -9°C. The mixture is then stirred for a further 15-30 minutes, then poured into the ice and the product precipitates. The precipitated nitrophenylboronic acid was filtered in vacuum, recrystallized in a small amount of water, and decolorized charcoal was added. Then hot vacuum filtration is performed to remove the charcoal, first washed with water and then with methanol. The original filtrate was cooled in an ice bath, neutralized with 12N NaOH to an orange/red solution, and then acidified with nitric acid. The solution was extracted with ether, washed with water and concentrated at room temperature. The two fractions in the post-treatment were combined and subjected to column chromatographic separation (eluent C6H12:CH2Cl2; 80:20), removing all trace impurities to obtain lemon prismatic crystals in 28% yields. 3-nitrophenylboronic acid with 28% yield. |
Last Update：2024-04-10 22:29:15
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