3-Fluoro-4-methylphenol
- CAS NO.:452-78-8
- Empirical Formula: C7H7FO
- Molecular Weight: 126.13
- MDL number: MFCD00143164
- EINECS: 200-110-4
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-08-05 20:55:42
What is 3-Fluoro-4-methylphenol?
The Uses of 3-Fluoro-4-methylphenol
3-Fluoro-4-methylphenol is a phenolic derivative and can be used as a pharmaceutical intermediate.
Synthesis
3-Fluoro-4-methylaniline (5g, 39.95Immol) was dissolved in 10% sulfuric acid aqueous solution (100ml). Thereafter, the temperature was lowered to 0°C. thereto sodium nitrate (5.5g, 79.902mmol) was added, and the reaction mixture was stirred at same temperature for 30 minutes. Then the reaction mixture was stirred at 50°C for 30 minutes, and the last time, stirred at 80°C for 5 hours. Ice water was added to quench the reaction, and aqueous layer was extracted with ethyl acetate. Combined organic layer was dried over anhydrous magnesium sulfate and concentrated under reduced pressure. The residue was purified by column chromatography (n-hexane:ethyl acetate = 8:1) to give 2.26g (yield: 44.8%, colorless oil) of the target compound. 3-fluoro-4-methylphenol, yield 2.26g, 44.8% 1H NMR(400MHz, CDCl3): 6.98(1, J=8.6Hz, 1H), 6.52(m, 2H), 5.82(br, 1H), 2.12(s, 3H).
Properties of 3-Fluoro-4-methylphenol
Melting point: | 72 °C |
Boiling point: | 196 °C |
Density | 1.17 |
Flash point: | 29 °C |
refractive index | 1.5150 |
storage temp. | Inert atmosphere,Room Temperature |
form | powder to lump |
pka | 9.27±0.18(Predicted) |
color | White to Light yellow to Light orange |
Odor | Phenol-like |
InChI | InChI=1S/C7H7FO/c1-5-2-3-6(9)4-7(5)8/h2-4,9H,1H3 |
CAS DataBase Reference | 452-78-8(CAS DataBase Reference) |
Safety information for 3-Fluoro-4-methylphenol
Signal word | Warning |
Pictogram(s) |
Corrosion Corrosives GHS05 Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H227:Flammable liquids H302:Acute toxicity,oral H312:Acute toxicity,dermal H314:Skin corrosion/irritation H315:Skin corrosion/irritation H318:Serious eye damage/eye irritation H319:Serious eye damage/eye irritation |
Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P271:Use only outdoors or in a well-ventilated area. P280:Wear protective gloves/protective clothing/eye protection/face protection. P309:IF exposed or if you feel unwell: P310:Immediately call a POISON CENTER or doctor/physician. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P501:Dispose of contents/container to..… |
Computed Descriptors for 3-Fluoro-4-methylphenol
InChIKey | GJOOCAXPERKNMN-UHFFFAOYSA-N |
SMILES | C1(O)=CC=C(C)C(F)=C1 |
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