3-TERT-BUTYLPHENOL
3-tert-Butylphenol
CAS: 585-34-2
Molecular Formula: C10H14O
3-TERT-BUTYLPHENOL - Names and Identifiers
| Name | 3-tert-Butylphenol |
| Synonyms | M-T-BUTYLPHENOL 3-t-Butylphenol 3-(T-BUTYL)PHENOL 3-TERT-BUTYLPHENOL M-TERT-BUTYLPHENOL 3-tert-Butylphenol Phenol, m-tert-butyl- Phenol, 3-tert-butyl- 3-(1,1-dimethylethyl)-pheno 3-(1,1-dimethylethyl)-Phenol PHENOL, 3-(1,1-DIMETHYLETHYL)- phenol, 3-(1,1-dimethylethyl)- |
| CAS | 585-34-2 |
| EINECS | 209-553-4 |
| InChI | InChI=1/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 |
| InChIKey | CYEKUDPFXBLGHH-UHFFFAOYSA-N |
3-TERT-BUTYLPHENOL - Physico-chemical Properties
| Molecular Formula | C10H14O |
| Molar Mass | 150.22 |
| Density | 0.9688 (estimate) |
| Melting Point | 44-46 °C (lit.) |
| Boling Point | 125-130 °C/20 mmHg (lit.) |
| Flash Point | 228°F |
| Water Solubility | Practically insoluble in water |
| Vapor Presure | 0.0251mmHg at 25°C |
| Appearance | Crystalline Powder |
| Color | White to almost white |
| pKa | 10.12(at 25℃) |
| Storage Condition | Inert atmosphere,Room Temperature |
| Refractive Index | 1.5108 (estimate) |
| MDL | MFCD00002300 |
| Physical and Chemical Properties | 3-tert-butylphenol is a white crystalline solid at normal temperature and pressure, which is acidic and has the properties of phenol. |
3-TERT-BUTYLPHENOL - Risk and Safety
| Hazard Symbols | C - Corrosive |
| Risk Codes | R34 - Causes burns R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S27 - Take off immediately all contaminated clothing. S28 - After contact with skin, wash immediately with plenty of soap-suds. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) |
| UN IDs | UN 2430 8/PG 3 |
| WGK Germany | 3 |
| TSCA | Yes |
| HS Code | 29071990 |
| Hazard Class | 8 |
| Packing Group | III |
3-TERT-BUTYLPHENOL - Reference Information
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Use | 3-tert-butylphenol is mainly used as a chiral intermediate in organic synthesis and medicinal chemistry, it can be used for the synthesis of drug molecular fragrance. In the conversion of organic synthesis, the phenolic hydroxyl group in 3-tert-butylphenol has a certain acidity, and the corresponding phenol ether products can be obtained by the reaction of phenol oxygen anion and alkyl halide under alkaline conditions. In addition, the phenolic hydroxyl groups can also be converted into the corresponding triflates, which can participate in the corresponding coupling reactions by virtue of their ready-to-leave properties. |
| synthetic method | methyl trifluoromethanesulfonate (0.88mmol) A solution of 2-(3-(pentan-3-yl) phenoxy) pyridine in dry toluene was added and the solution was stirred at 100 ° C. For 2 hours under an N atmosphere. The reaction mixture was cooled to ambient temperature, the solvent was evaporated under vacuum, the crude was dissolved in dry methanol and a solution of sodium metal (12mmol) in dry methanol was added under N2 atmosphere, the reaction mixture was heated to reflux for 15 minutes and then cooled to room temperature. After completion of the reaction, the solvent was evaporated under vacuum and water (70 ml) was added. The reaction mixture was extracted with ethyl acetate (50ml x 3) and the combined organic layers were dried over anhydrous Na2SO4, the residue was purified by column chromatography on silica gel (PE/EtOAc 6:1 as eluent) by concentrating the solution in vacuo to give 3-tert-butylphenol. Figure 3-synthesis of tert-butylphenol |
Last Update：2024-04-09 02:00:09
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