5-Fluoro-2-methylaniline
Synonym(s):2-Amino-4-fluorotoluene;5-Fluoro-o-toluidine
- CAS NO.:367-29-3
- Empirical Formula: C7H8FN
- Molecular Weight: 125.14
- MDL number: MFCD00007764
- EINECS: 206-689-6
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-06-18 21:58:05
What is 5-Fluoro-2-methylaniline?
Chemical properties
purple to brown crystalline solid
The Uses of 5-Fluoro-2-methylaniline
Used as a pharmaceutical intermediate in organic synthesis.
Synthesis
In a nitrogen-fed glovebox, Pd(P(o-tol)3)2 and CyPF-PtBu (1:1 ratio) were dissolved in dioxane and mixed for 5 min. A 20 mL scintation vial was charged with aryl halide (0.60 mmol, 1 equiv), ammonium sulfate (0.90 mmol, 1.5 equiv), and sodium tert-butoxide (2.7 mmol, 4.5 equiv). To this vial was added 6 mL of anhydrous dioxane and the appropriate amount of catalyst from the stock solution. The reaction vial was sealed with a Teflon-lined screw cap and removed from the glovebox. The reaction was stirred at the desired temperature for 12 h. The reaction mixture was diluted with EtOAc and filtered through a pad of Celite. The filtrate was concentrated in vacuo, and the crude product was purified by flash column chromatography. 5-Fluoro-2-methylaniline (Table 3, 2s) (CAS: 367-29-3) The reaction to form this product was conducted with 0.5 mol % Pd(P(o-tol)3)2 and 0.5 mol % CyPF-PtBu for 8 h. The crude product was isolated by flash column chromatography (5:1 Hexanes:EtOAc). 5-Fluoro-2-methylaniline was isolated as an oil in 76% yield. 1(600 MHz, CDCl3): δ 6.97 (t, J= 7.2 Hz, 1H), 6.40 (t, J= 9.9 Hz, 2H), 3.69 (s, 2H), 2.12 (s, 3H). 13C-NMR(151 MHz, CDCl3): δ 162.24 (d, JC-F= 240.9 Hz), 145.82 (d, JC-F= 10.6 Hz), 131.12 (d, JC-F= 9.6 Hz), 117.62 (d, JC-F = 2.6 Hz), 104.67 (d, JC-F= 21.0 Hz), 101.56 (d, JC-F= 24.6 Hz), 16.62 (s).
Properties of 5-Fluoro-2-methylaniline
Melting point: | 38-40 °C (lit.) |
Boiling point: | 98-100°C 15mm |
Density | 1.13 g/cm3 (20℃) |
refractive index | 1.538 |
Flash point: | 194 °F |
storage temp. | Keep in dark place,Inert atmosphere,2-8°C |
form | Crystalline Solid or Liquid |
pka | 3.44±0.10(Predicted) |
color | Purple to brown |
Water Solubility | insoluble |
BRN | 2637584 |
InChI | InChI=1S/C7H8FN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3 |
CAS DataBase Reference | 367-29-3(CAS DataBase Reference) |
NIST Chemistry Reference | 5-Fluoro-2-methylaniline(367-29-3) |
Safety information for 5-Fluoro-2-methylaniline
Signal word | Warning |
Pictogram(s) |
Skull and Crossbones Acute Toxicity GHS06 Exclamation Mark Irritant GHS07 Health Hazard GHS08 |
GHS Hazard Statements |
H302:Acute toxicity,oral H311:Acute toxicity,dermal H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H332:Acute toxicity,inhalation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation H373:Specific target organ toxicity, repeated exposure |
Precautionary Statement Codes |
P260:Do not breathe dust/fume/gas/mist/vapours/spray. 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. P304+P340:IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P405:Store locked up. P501:Dispose of contents/container to..… |
Computed Descriptors for 5-Fluoro-2-methylaniline
InChIKey | JLCDTNNLXUMYFQ-UHFFFAOYSA-N |
SMILES | C1(N)=CC(F)=CC=C1C |
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