| Identification | More | [Name]
4-Chloro-4'-fluorobutyrophenone | [CAS]
3874-54-2 | [Synonyms]
3-CHLOROPROPYL 4-FLUOROPHENYL KETONE
4-CHLORO-1-(4-FLUOROPHENYL)-1-BUTANONE
4-CHLORO-1-(4-FLUOROPHENYL)-1-OXOBUTANE
4-CHLORO-4'-FLUOROBUTYROPHENONE
4-CHLORO-4-FLUOROBUTYROPHENONE
AKOS BBS-00006481
GAMMA-CHLORO-4-FLUOROBUTYROPHENONE
GAMMA-CHLORO-P-FLUOROBUTYROPHENONE
G-CHLORO-P-FLUOROBUTYROPHENONE
TIMTEC-BB SBB003536
3-(4-Fluorobenzoyl)propyl chloride
3-(p-Fluorobenzoyl)propyl chloride
3-Chloro-4'-fluorobutyrophenone
4-(4-Fluorophenyl)-4-oxobutyl chloride
4-(p-Fluorophenyl)-4-oxobutyl chloride
4-chloro-1-(4-fluorophenyl)-1-butanon
4-Chloro-p-fluorobutyrophenone
4-Fluorobenzoylpropyl chloride
Butyrophenone, 4-chloro-4'-fluoro-
omega-Chloro-4-fluorobutyrophenone | [EINECS(EC#)]
223-395-3 | [Molecular Formula]
C10H10ClFO | [MDL Number]
MFCD00001007 | [Molecular Weight]
200.64 | [MOL File]
3874-54-2.mol |
| Chemical Properties | Back Directory | [Appearance]
slightly yellow-greenish clear oil | [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]
3874-54-2(EPA Substance) |
| Safety Data | Back Directory | [Symbol(GHS) ]
GHS07 | [Signal word ]
Warning | [Hazard statements ]
H302 | [Precautionary statements ]
P264-P270-P301+P312a-P330-P501a | [Hazard Codes ]
Xn,Xi | [Risk Statements ]
R22:Harmful if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin .
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed . | [Safety Statements ]
S24/25:Avoid contact with skin and eyes .
S36:Wear suitable protective clothing .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . | [WGK Germany ]
3
| [Hazard Note ]
Irritant | [TSCA ]
Yes | [REACH Registrations]
Active | [HS Code ]
2914790090 | [Storage Class]
10 - Combustible liquids | [Hazard Classifications]
Aquatic Chronic 2
Skin Sens. 1B |
| Hazard Information | Back Directory | [Chemical Properties]
slightly yellow-greenish clear oil | [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. | [Uses]
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).
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