4-Chloro-4'-fluorobutyrophenone
- CAS NO.：3874-54-2
- Empirical Formula: C10H10ClFO
- Molecular Weight: 200.64
- MDL number: MFCD00001007
- EINECS: 223-395-3
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-12-18 14:08:57
What is 4-Chloro-4'-fluorobutyrophenone?
Chemical properties
slightly yellow-greenish clear oil
The Uses of 4-Chloro-4'-fluorobutyrophenone
4-Chloro-4''-fluorobutyrophenone (cas# 3874-54-2) is a compound useful in organic synthesis.
Synthesis
The purified alkyne (5 mmol) was treated with a solution of HNTf2 (60-200 mol %) in 1,4-dioxane in apreheated oil bath at 100°C, under magnetic stirring, for 18-52 h, and the corresponding ketone was purified by column chromatography after cooling 4-Chloro-4'-fluorobutyrophenone. The reaction crude was purified by column chromatography using 20% AcOEt in n-hexane as an eluent. Isolated yield: 850 mg (85%). R f (20% AcOEt in n-hexane): 0.66. GC-MS (m/ z, M+? 200), major peaks found: 200 (1%), 164 (1%), 138 (43%), 123 (100%), 107 (10%). 1H NMR (δ, ppm; J, Hz): 8.03-7.97 (2C-H arom, mult), 7.17-7.09 (2C-H arom, mult), 3.68 (CH2, t, J = 6.2), 3.15 (CH2, t, J = 7.0), 2.22 (CH2, tt, J = 7.0, 6.2). 13C NMR (δ, ppm; J, Hz): 197.3 (C=O), 166.1 (C, d, J 1 C-F = 254.7), 133.2 (C, d, J 4 C-F = 4.3), 130.6 (2CH, d, J 3 C-F = 9.3), 115.9 (2CH, d, J 2 C-F = 22.2), 44.6 (CH2), 35.2 (CH2), 26.7 (CH2).
Properties of 4-Chloro-4'-fluorobutyrophenone
| Melting point: | 5-6 °C |
| Boiling point: | 130-132 °C (0.97513 mmHg) |
| Density | 1.22 g/mL at 25 °C(lit.) |
| refractive index | n |
| Flash point: | >230 °F |
| storage temp. | Inert atmosphere,Room Temperature |
| solubility | Chloroform (Sparingly), Ethyl Acetate (Slightly), Methanol (Slightly) |
| form | Oil |
| color | Slightly yellow-greenish clear |
| PH | 4.05 at 23.1℃ and 10g/L |
| Water Solubility | 0.38 g/L (20 ºC) |
| BRN | 608741 |
| CAS DataBase Reference | 3874-54-2(CAS DataBase Reference) |
| NIST Chemistry Reference | 1-Butanone, 4-chloro-1-(4-fluorophenyl)-(3874-54-2) |
| EPA Substance Registry System | 1-Butanone, 4-chloro-1-(4-fluorophenyl)- (3874-54-2) |
Safety information for 4-Chloro-4'-fluorobutyrophenone
| Signal word | Warning |
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302:Acute toxicity,oral |
| Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P330:Rinse mouth. |
Computed Descriptors for 4-Chloro-4'-fluorobutyrophenone
| InChIKey | HXAOUYGZEOZTJO-UHFFFAOYSA-N |
4-Chloro-4'-fluorobutyrophenone manufacturer
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