4-Chloro-4'-fluorobutyrophenone - CAS 3874-54-2

Name: 4-Chloro-4'-fluorobutyrophenone
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB023741
Product Name:	4-Chloro-4'-fluorobutyrophenone
CAS:	3874-54-2
Synonyms:	1-Butanone, 4-chloro-1-(4-fluorophenyl)-; 4-Chloro-1-(4-fluorophenyl)-1-butanone; Butyrophenone, 4-chloro-4'-fluoro-; 1-Chloro-4-(4-fluorophenyl)-4-oxobutane; 3-(4-Fluorobenzoyl)propyl chloride; 3-(4-Fluorophenylcarbonyl)-1-chloropropane; 3-(p-Fluorobenzoyl)propyl chloride; 3-Chloropropyl 4-fluorophenyl ketone; 4-(4-Fluorophenyl)-4-oxobutyl chloride; 4-(p-Fluorophenyl)-4-oxobutyl chloride; 4-Chloro-1-(p-fluorophenyl)-1-butanone; 4-Chloro-1-(p-fluorophenyl)-1-oxobutane; 4-Chloro-p-fluorobutyrophenone; 4-p-Fluorophenyl-4-oxo-1-chlorobutane; 4'-Fluoro-4-chlorobutyrophenone; NSC 87082; p-Fluoro-4-chlorobutyrophenone; p-Fluoro-γ-chlorobutyrophenone; p-Fluoro-ω-chlorobutyrophenone; γ-Chloro-4-fluorobutyrophenone; γ-Chloro-p-fluorobutyrophenone; ω-Chloro-4-fluorobutyrophenone; ω-Chloro-p-fluorobutyrophenone; ω-Chloropropyl 4-fluorophenyl ketone

Technical Data

Related CAS:	41167-07-1 (Deleted CAS) 660844-72-4 (Deleted CAS)
IUPAC Name:	4-chloro-1-(4-fluorophenyl)butan-1-one
Molecular Weight:	200.64
Molecular Formula:	C10H10ClFO
Canonical SMILES:	C1=CC(=CC=C1C(=O)CCCCl)F
InChI:	InChI=1S/C10H10ClFO/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2
InChI Key:	HXAOUYGZEOZTJO-UHFFFAOYSA-N
Boiling Point:	136-142°C at 6 Torr
Melting Point:	5-6°C
Purity:	≥95%
Density:	1.2267 g/cm3
Solubility:	Soluble in Chloroform (Sparingly), Ethyl Acetate (Slightly), Methanol (Slightly)
Appearance:	Light Yellow to Dark Yellow Oily Matter
Storage:	Store at 2-8°C
LogP:	3.02740

GHS Hazard Statement:	H227 (45.45%): Combustible liquid [Warning Flammable liquids]
Precautionary Statement:	P201, P202, P210, P261, P264, P270, P271, P272, P273, P280, P281, P301+P312, P302+P352, P304+P340, P305+P351+P338, P308+P313, P312, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, P370+P378, P391, P403+P233, P403+P235, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
20970222	20101201	Synthesis and optimization of antitubercular activities in a series of 4-(aryloxy)phenyl cyclopropyl methanols	European journal of medicinal chemistry
16087335	20051015	An efficient synthesis of aryloxyphenyl cyclopropyl methanones: a new class of anti-mycobacterial agents	Bioorganic & medicinal chemistry letters

Complexity:	164
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	200.0404208
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	200.0404208
Rotatable Bond Count:	4
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6