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ChemicalBook--->CAS DataBase List--->3874-54-2

3874-54-2

3874-54-2 Structure

3874-54-2 Structure
IdentificationMore
[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 PropertiesBack 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
[InChIKey]

HXAOUYGZEOZTJO-UHFFFAOYSA-N
[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 DataBack Directory
[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
[HS Code ]

2914790090
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

4-Chloro-1-(4-fluorophenyl)-1-butanone(3874-54-2).msds
Hazard InformationBack 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).
4-Chloro-4'-fluorobutyrophenone synthesis
Spectrum DetailBack Directory
[Spectrum Detail]

4-Chloro-4'-fluorobutyrophenone(3874-54-2)MS
4-Chloro-4'-fluorobutyrophenone(3874-54-2)1HNMR
4-Chloro-4'-fluorobutyrophenone(3874-54-2)13CNMR
4-Chloro-4'-fluorobutyrophenone(3874-54-2)IR1
4-Chloro-4'-fluorobutyrophenone(3874-54-2)Raman
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

[Alfa Aesar]

[Sigma Aldrich]

3874-54-2(sigmaaldrich)
[TCI AMERICA]

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