4-Chloro-4'-fluorobutyrophenone

CAS NO.：3874-54-2
Empirical Formula: C10H10ClFO
Molecular Weight: 200.64
MDL number: MFCD00001007
EINECS: 223-395-3
SAFETY DATA SHEET (SDS)
Update Date: 2025-09-18 19:10:02

What is 4-Chloro-4'-fluorobutyrophenone?

Chemical properties

slightly yellow-greenish clear oil

The Uses of 4-Chloro-4'-fluorobutyrophenone

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).
synthesis of 4-Chloro-4'-fluorobutyrophenone

Properties of 4-Chloro-4'-fluorobutyrophenone

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
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 for 4-Chloro-4'-fluorobutyrophenone

Signal word	Warning
Pictogram(s)	Exclamation Mark Irritant GHS07
GHS Hazard Statements	H302:Acute toxicity,oral
Precautionary Statement Codes	P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P330:Rinse mouth.