4-Chlorobutyrophenone

Base Information

• Chemical Name: 4-Chlorobutyrophenone
• CAS No.: 939-52-6
• Molecular Formula: C10H11 Cl O
• Molecular Weight: 182.65
• Hs Code.: 2914700090
• European Community (EC) Number: 213-362-1
• NSC Number: 76579
• DSSTox Substance ID: DTXSID10917236
• Nikkaji Number: J46.486D
• Wikidata: Q63393283
• Mol file: 939-52-6.mol

Synonyms:4-Chlorobutyrophenone;939-52-6;4-chloro-1-phenylbutan-1-one;gamma-Chlorobutyrophenone;4-chloro-1-oxo-1-phenylbutane;MFCD00001005;.gamma.-Chlorobutyrophenone;1-Butanone,4-chloro-1-phenyl-;NSC76579;Chlorpropylphenylketon;4-chlorobutyrylbenzene;4-chlorobutyro-phenone;3-benzoylpropyl chloride;.omega.-Chlorobutyrophenone;3-Chloropropyl phenyl ketone;4-chloro-1-phenylbutan-1one;4chloro-1-phenylbutan-1-one;SCHEMBL318784;1-chloro-4-phenylbutan-4-one;1-phenyl-4-chlorobutan-1-one;4-Chloro-1-phenyl-1-butanone;1-phenyl-4-chloro-butan-1-one;DTXSID10917236;1-Butanone, 4-chloro-1-phenyl-;4-Chloro-1-phenyl-1-butanone #;NSC-76579;4-Chlorobutyrophenone, technical grade;AKOS000120406;AS-57605;AM20041432;FT-0618205;EN300-20277;E75834;W-109620;Q63393283;Z104477558

Chemical Property of 4-Chlorobutyrophenone

Chemical Property:

• Melting Point: 19-20 °C(lit.)
• Refractive Index: n20/D 1.544(lit.)
• Boiling Point: 130-133 °C4 mm Hg
• Flash Point: 139.7°C
• PSA: 17.07000
• Density: 1.1g/cm³
• LogP: 2.88830
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 182.0498427
• Heavy Atom Count: 12
• Complexity: 139

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Chlorobutyrophenone ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)CCCCl
• Uses: 4-Chlorobutyrophenone may be used in the preparation of silyl enol ether, Z-4-chloro-1-phenyl-1-trimethylsilyloxybut-1-ene. It may be used as starting material in the preparation of 8-arylimidazopyridines.

Technology Process of 4-Chlorobutyrophenone

There total 32 articles about 4-Chlorobutyrophenone which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

4-chloro-1-phenyl-1-butanol (33553-82-1) → 4-chloro-1-phenylbutan-1-one (939-52-6)

Guidance literature:

With Oxone; potassium bromide; In water; acetonitrile; at 20 ℃; for 6h; Reagent/catalyst; Solvent;

DOI:10.1021/jo5008064

Reference yield: 96.0%

(1-hydroperoxycyclobutyl)benzene → 4-chloro-1-phenylbutan-1-one (939-52-6)

Guidance literature:

With hydrogenchloride; copper diacetate; In 1-methyl-pyrrolidin-2-one; water; at 25 ℃; for 2h; Schlenk technique; Inert atmosphere; Sealed tube;

DOI:10.1039/d1cc03013b

Reference yield: 92.0%

4-Chlorobutanoyl chloride (4635-59-0) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → 4-chloro-1-phenylbutan-1-one (939-52-6)

Guidance literature:

With aluminum (III) chloride; at 5 ℃; for 1.5h;

DOI:10.2478/s11696-010-0023-9

upstream raw materials:

4-Chlorobutyronitrile

diethyl ether

benzoyl chloride

cyclopropane

Downstream raw materials:

4-(4-hydroxy-4-phenylpiperidin-1-yl)-1-phenylbutan-1-one

4-(4-hydroxy-4-p-tolyl-piperidino)-1-phenyl-butan-1-one

SGT₅₄₂

VUF 5666