4'-Bromovalerophenone

Base Information

• Chemical Name: 4'-Bromovalerophenone
• CAS No.: 7295-44-5
• Molecular Formula: C11H13BrO
• Molecular Weight: 241.128
• Hs Code.: 29147000
• European Community (EC) Number: 230-729-1
• NSC Number: 76560
• DSSTox Substance ID: DTXSID40223236
• Nikkaji Number: J212.292H
• Wikidata: Q72513684
• Mol file: 7295-44-5.mol

Synonyms:4'-Bromovalerophenone;7295-44-5;1-(4-bromophenyl)pentan-1-one;1-Pentanone, 1-(4-bromophenyl)-;p-Bromophenyl butyl ketone;4-BROMOVALEROPHENONE;1-Bromo-4-pentanoylbenzene;1-(4-Bromophenyl)-1-pentanone;1-(4-bromo-phenyl)-pentan-1-one;EINECS 230-729-1;MFCD00000107;p-Bromovalerophenone;4-pentanoylbromobenzene;NSC76560;4`-Bromovalerophenone;4/'-Bromovalerophenone;4-Pentanoyl-bromobenzene;Maybridge1_002230;Valerophenone, 4'-bromo-;4-Bromophenyl Butyl Ketone;SCHEMBL1091479;4'-Bromovalerophenone, >=98%;HMS547N08;DTXSID40223236;NSC 76560;NSC-76560;AKOS009156886;CS-W012796;SB67020;BS-23201;SY016944;B4733;FT-0636421;4 inverted exclamation mark -Bromovalerophenone;W-104473

Chemical Property of 4'-Bromovalerophenone

Chemical Property:

• Appearance/Colour: yellow crystalline powder
• Vapor Pressure: 0.00196mmHg at 25°C
• Melting Point: 34-36 °C
• Refractive Index: 1.532
• Boiling Point: 291.3 °C at 760 mmHg
• Flash Point: 59.7 °C
• PSA: 17.07000
• Density: 1.291 g/cm³
• LogP: 3.82200
• Storage Temp.: 0-10°C
• Solubility.: Chloroform, Ethyl Acetate (Sparingly)
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 240.01498
• Heavy Atom Count: 13
• Complexity: 160

Purity/Quality:

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

4''-Bromovalerophenone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(=O)C1=CC=C(C=C1)Br
• Uses: 4′-Bromovalerophenone may be used in chemical synthesis studies. 4'-Bromovalerophenone is a derivative of Valerophenone, which is an aromatic ketone that is often used as a tool in the study of various photochemical processes. Valerophenone is also an inhibitor of the enzyme carbonyl reductase.

Technology Process of 4'-Bromovalerophenone

There total 7 articles about 4'-Bromovalerophenone 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%

n-butyllithium (109-72-8,29786-93-4) + 4-bromo-N-methoxy-N-methylbenzamide (192436-83-2) → 4'-bromovalerophenone (7295-44-5)

Guidance literature:

In toluene; at 20 ℃; for 1h;

DOI:10.1039/c5cc08507a

Reference yield: 85.0%

bromobenzene (108-86-1,52753-63-6) + n-valeryl chloride (638-29-9) → 4'-bromovalerophenone (7295-44-5)

Guidance literature:

With aluminium trichloride; at 0 - 80 ℃; for 3h;

DOI:10.1016/S0040-4020(01)00519-1

Reference yield: 71.0%

n-butyl magnesium bromide (693-03-8) + 4-bromo-N,N-dimethylbenzamide (18469-37-9) → 4'-bromovalerophenone (7295-44-5)

Guidance literature:

4-bromo-N,N-dimethylbenzamide; With 2,6-di-tert-butyl-4-methylpyridine; trifluoromethylsulfonic anhydride; In dichloromethane; at -78 - 0 ℃; for 2h; Inert atmosphere;

n-butyl magnesium bromide; In diethyl ether; dichloromethane; at -78 ℃; for 2h; chemoselective reaction; Inert atmosphere;

DOI:10.1016/j.tet.2015.04.074

upstream raw materials:

bromobenzene

n-valeryl chloride

butyl magnesium bromide

4-bromo-N-methoxy-N-methylbenzamide

Downstream raw materials:

4-pentylbromobenzene

α-<4-Brom-phenyl>-pentylamin

1-(4-bromo-3-nitro-phenyl)-pentan-1-one

phenyl butyl ketone

Refernces

• 1、 Giannerini,Vila,Hornillos,Feringa. "One-pot sequential 1,2-addition, Pd-catalysed cross-coupling of organolithium reagents with Weinreb amides". supporting information. p. 1206 - 1209. Retrieved 2016/01/15.
• 2、 Kiryanov, Andre A.,Seed, Alexander J.,Sampson, Paul. "Synthesis and stability of 2-(1,1-difluoroalkyl) thiophenes and related 1,1-difluoroalkyl benzenes: Fluorinated building blocks for liquid crystal synthesis". . p. 5757 - 5767. Retrieved 2007/10/03.