|
|
| | 4-Chloro-4'-fluorobutyrophenone Basic information |
| | 4-Chloro-4'-fluorobutyrophenone Chemical Properties |
| Melting point | 5-6 °C | | Boiling point | 130-132 °C (0.97513 mmHg) | | density | 1.22 g/mL at 25 °C(lit.) | | refractive index | n20/D 1.5255(lit.) | | Fp | >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 | | InChI | 1S/C10H10ClFO/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2 | | InChIKey | HXAOUYGZEOZTJO-UHFFFAOYSA-N | | SMILES | Fc1ccc(cc1)C(=O)CCCCl | | LogP | 2.84 at 30℃ | | 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) |
| Hazard Codes | Xn,Xi | | Risk Statements | 22-36/37/38-20/21/22 | | Safety Statements | 24/25-36-26 | | WGK Germany | 3 | | Hazard Note | Irritant | | TSCA | TSCA listed | | HS Code | 2914790090 | | Storage Class | 10 - Combustible liquids | | Hazard Classifications | Aquatic Chronic 2
Skin Sens. 1B |
| | 4-Chloro-4'-fluorobutyrophenone Usage And Synthesis |
| Chemical Properties | slightly yellow-greenish clear oil | | Uses | 4-Chloro-4''-fluorobutyrophenone (cas# 3874-54-2) is a compound useful in organic synthesis. | | Uses | 4-Chloro-4‘-fluorobutyrophenone is a pharmaceutical intermediate compound suitable for the production of antipsychotics and active pharmaceutical ingredients (APIs) for the treatment of depression.4-Chloro-4’-fluorobutyrophenone can be used as a synthesis of trifluprednis, azaperone, melperone, Melperone, Timiperone, Bromoperidol, Haloperidol, Benzoperidol, Droperidol, Fluanisone and other APIs as pharmaceutical intermediates. | | 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).
 |
| | 4-Chloro-4'-fluorobutyrophenone Preparation Products And Raw materials |
|