| Identification | More | [Name]
3-FLUORO-4-METHYLPHENOL | [CAS]
452-78-8 | [Synonyms]
3-FLUORO-4-METHYLPHENOL
3-FLUORO-P-CRESOL
3-Fluoro-p-cresol (OH=1) | [EINECS(EC#)]
200-110-4 | [Molecular Formula]
C7H7FO | [MDL Number]
MFCD00143164 | [Molecular Weight]
126.13 | [MOL File]
452-78-8.mol |
| Chemical Properties | Back Directory | [Melting point ]
72 °C | [Boiling point ]
196 °C | [density ]
1.17 | [Fp ]
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 | [InChIKey]
GJOOCAXPERKNMN-UHFFFAOYSA-N | [SMILES]
C1(O)=CC=C(C)C(F)=C1 | [CAS DataBase Reference]
452-78-8(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Risk Statements ]
R21/22:Harmful in contact with skin and if swallowed .
R34:Causes burns. | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection . | [RIDADR ]
2922 | [Hazard Note ]
Irritant | [HazardClass ]
8 | [HS Code ]
29081990 |
| Hazard Information | Back Directory | [Uses]
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).
 |
|
|