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.)

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

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

1-Butanone, 4-chloro-1-(4-fluorophenyl)- (3874-54-2)

Safety Information

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 

Yes

HS Code 

2914790090

MSDS

• Language:English Provider:4-Chloro-1-(4-fluorophenyl)-1-butanone
• Language:English Provider:SigmaAldrich
• Language:English Provider:ACROS
• Language:English Provider:ALFA

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(3874-54-2)Related Product Information

• 4-Fluorobenzaldehyde
• 2-Butanone oxime
• Epichlorohydrin
• 4-Methyl-2-pentanone
• Transfluthrin
• Florfenicol
• N-(4'-fluorobutyrophenone)-4-(4-chlorophenyl)pyridinium
• HALOPERIDOL RELATED COMPOUND A (15 MG) (4,4'-BIS[(4-P-CHLOROPHENYL)-4-HYDROXY-PIPERIDINO]-BU-TYROPHENONE)
• 3-CHLORO-4'-FLUOROPROPIOPHENONE
• 4-[4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(3-ethyl-4-fluorophenyl)-1-butanone
• Haloperidol EP Impurity E
• GUTXTARXLVFHDK-GIVHGBEGSA-N
• 4-[4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-4-hydroxy-1-oxidopiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one
• Dechloro Haloperidol (Haloperidol Impurity B)
• Cyclopropyl 4-fluorophenyl ketone
• Haloperidol EP Impurity F
• 4-CHLORO-1-(2-FLUOROPHENYL)-1-OXOBUTANE
• 1-(4-FLUOROPHENYL)-4-HYDROXYBUTAN-1-ONE