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Cas Database |
| Name |
2-Chloro-4'-fluoroacetophenone |
EINECS | 207-256-4 |
| CAS No. | 456-04-2 | Density | 1.263 g/cm3 |
| PSA | 17.07000 | LogP | 2.24720 |
| Solubility | Insoluble in water. | Melting Point |
47-50 °C |
| Formula | C8H6ClFO | Boiling Point | 247 °C at 760 mmHg |
| Molecular Weight | 172.586 | Flash Point | 103.2 °C |
| Transport Information | UN 3261 8/PG 2 | Appearance | light yellow to yellow-beige flakes or platelets |
| Safety | 26-28-45-36/37/39-27 | Risk Codes | 36/37/38-34-23/25-36 |
| Molecular Structure |
|
Hazard Symbols |
 T, Xi, C
|
| Synonyms |
Acetophenone,2-chloro-4'-fluoro- (6CI,7CI,8CI);2-Chloro-1-(4-fluorophenyl)-1-ethanone;2-Chloro-1-(4'-fluorophenyl)ethanone;4-Fluorophenacyl chloride;4'-Fluoro-2-chloroacetophenone;p-Fluorophenacyl chloride;a-Chloro-p-fluoroacetophenone; |
Article Data | 41 |
2-Chloro-4'-fluoroacetophenone Synthetic route
| Conditions | Yield |
|---|---|
| With C6H11N2(1+)*Cl(1-)*Al0.67Cl2.01 at 20℃; for 0.5h; Reagent/catalyst; Concentration; Temperature; | 98.1% |
| aluminium trichloride In carbon disulfide for 2h; Heating; | 83% |
| With aluminium trichloride | 74.9% |
| Conditions | Yield |
|---|---|
| With lithium hexamethyldisilazane In tetrahydrofuran at -10℃; Flow reactor; | 98% |
| Conditions | Yield |
|---|---|
| With tetrafluoroboric acid; water In 2,2,2-trifluoroethanol at 80℃; for 10h; | 92% |
| Conditions | Yield |
|---|---|
| Stage #1: Chloroacetamide With tin(ll) chloride In isopropyl alcohol; acetonitrile at 15℃; for 1.16667h; Stage #2: fluorobenzene In cyclohexane; isopropyl alcohol; acetonitrile at 8 - 45℃; for 9h; Temperature; | 91% |
| Conditions | Yield |
|---|---|
| With N-chloro-succinimide; toluene-4-sulfonic acid In acetonitrile at 80℃; Inert atmosphere; | 85% |
| With sodium hypochlorite at 40.8℃; Rate constant; Thermodynamic data; Kinetics; μ=0.025, var. temp. and solvents; or in the presence of α- or β-cyclodextrin in var. conc.; ΔH(excit.), ΔS(excit.); | |
| Multi-step reaction with 2 steps 1: 59 percent / Et3N / dimethylformamide / 48 h / Heating 2: 19 percent / RuCl2(PPh3)3 / benzene / 7 h / 120 °C View Scheme |
| Conditions | Yield |
|---|---|
| With methanol; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; trichloroisocyanuric acid In dichloromethane at 20℃; for 2h; Reagent/catalyst; | 83% |
| Conditions | Yield |
|---|---|
| With S4N4*SbCl5 In toluene for 3.5h; Heating; | 79% |
| With sodium chloride In acetonitrile | |
| With N-benzyl-N,N,N-triethylammonium chloride; benzenesulfonyl chloride In water at 20℃; for 2h; Solvent; Green chemistry; |
| Conditions | Yield |
|---|---|
| With magnesium(II) chloride hexahydrate; oxygen; lithium perchlorate; manganese(ll) chloride In dichloromethane; acetone at 40℃; for 40h; Electrochemical reaction; | 68% |
| With iron(III) chloride; potassium chloride; oxygen; toluene-4-sulfonic acid In tert-butyl methyl ether at 20℃; Irradiation; Green chemistry; | 67% |
| With magnesium(II) chloride hexahydrate; cobalt(II) chloride hexahydrate; oxygen; lithium perchlorate In dichloromethane; acetone at 40℃; for 10h; Electrolysis; Sealed tube; chemoselective reaction; | 62% |
- 403-42-9
1-(4-fluorophenyl)ethanone
A
- 5157-58-4
2,2-dichloro-1-(4-fluorophenyl)-ethan-1-one
B
- 456-04-2
2-Chloro-4'-fluoroacetophenone
| Conditions | Yield |
|---|---|
| With chloro-trimethyl-silane; potassium nitrate In dichloromethane at 60℃; for 48h; | A n/a B 67% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; iodine In dimethyl sulfoxide at 20℃; for 16h; | 67% |
2-Chloro-4'-fluoroacetophenone Specification
The IUPAC name of Ethanone,2-chloro-1-(4-fluorophenyl)- is 2-chloro-1-(4-fluorophenyl)ethanone. With the CAS registry number 456-04-2, it is also named as alpha-Chloro-p-fluoroacetophenone. The product's categories are Acetylhalide; (Intermediate of Fluvastatin); Acetophenone Series. Besides, it is light yellow to yellow-beige flakes or platelets, which should be stored in sealed container in ventilated and dry place to avoid contact with other oxides. In addition, its molecular formula is C8H6ClFO and molecular weight is 172.59.
The other characteristics of this product can be summarized as: (1)EINECS: 207-256-4; (2)ACD/LogP: 1.90; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.9; (5)ACD/LogD (pH 7.4): 1.9; (6)ACD/BCF (pH 5.5): 16.44; (7)ACD/BCF (pH 7.4): 16.44; (8)ACD/KOC (pH 5.5): 258.15; (9)ACD/KOC (pH 7.4): 258.15; (10)#H bond acceptors: 1; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 2; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 41.12 cm3; (15)Molar Volume: 136.5 cm3; (16)Surface Tension: 37.5 dyne/cm; (17)Density: 1.263 g/cm3; (18)Flash Point: 103.2 °C; (19)Melting point: 47-50 °C; (20)Enthalpy of Vaporization: 48.41 kJ/mol; (21)Boiling Point: 247 °C at 760 mmHg; (22)Vapour Pressure: 0.0263 mmHg at 25 °C.
Preparation of Ethanone,2-chloro-1-(4-fluorophenyl)-: this chemical can be prepared by Fluorobenzene and Chloroacetyl chloride.
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This reaction needs AlCl3 and CS2 by heating for 2 hours. The yield is 83 %.
Uses of Ethanone,2-chloro-1-(4-fluorophenyl)-: this chemical is used as pharmaceutical intermediates. Furthermore, it can react with Aniline to get N-(4-Fluorophenacyl)-anilin.
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This reaction needs NaOAc. The yield is 44 %.
When you are using this chemical, please be cautious about it as the following: it may cause burns. It is also toxic by inhalation and if swallowed. Additionally, it is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection. And please off immediately all contaminated clothing. After contact with skin, please wash immediately with plenty of soap-suds. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(c1ccc(F)cc1)CCl
(2)InChI: InChI=1/C8H6ClFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
(3)InChIKey: UJZWJOQRSMOFMA-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C8H6ClFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
(5)Std. InChIKey: UJZWJOQRSMOFMA-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 89mg/kg (89mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#05172, |
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