7-Bromoheptan-2-one

Base Information

• Chemical Name: 7-Bromoheptan-2-one
• CAS No.: 50775-02-5
• Molecular Formula: C7H13BrO
• Molecular Weight: 193.084
• DSSTox Substance ID: DTXSID70458317
• Nikkaji Number: J1.439.888K
• Wikidata: Q82281528
• Mol file: 50775-02-5.mol

Synonyms:7-bromoheptan-2-one;50775-02-5;5-bromopentyl methyl ketone;7-Bromo-2-heptanone;2-Heptanone, 7-bromo-;SCHEMBL5615302;DTXSID70458317;AMY24068;MFCD20621204;BS-52545;E74692;EN300-244687

Chemical Property of 7-Bromoheptan-2-one

Chemical Property:

• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 192.01498
• Heavy Atom Count: 9
• Complexity: 81

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CCCCCBr

Technology Process of 7-Bromoheptan-2-one

There total 2 articles about 7-Bromoheptan-2-one 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: 63.0%

2,3-dimethyl-2,3-butane diol (76-09-5) + 7-bromo-hept-1-ene (4117-09-3) → 7-bromo-2-heptanone (50775-02-5) + 2-(6-bromohexyl)-4,4,5,5-tetramethyl-1,3-dioxolane

Guidance literature:

With dichloro bis(acetonitrile) palladium(II); oxygen; 2-Methyl-1,4-benzoquinone; copper(l) chloride; tert-butyl alcohol; at 40 ℃; for 8h; under 760.051 Torr;

DOI:10.1021/acs.joc.8b02919

Reference yield: 32.0%

7-bromo-hept-1-ene (4117-09-3) → 7-bromo-2-heptanone (50775-02-5)

Guidance literature:

With copper(II) choride dihydrate; palladium dichloride; In water; N,N-dimethyl-formamide; at 20 ℃; for 20h; Inert atmosphere; Cooling with ice;

DOI:10.1002/anie.201810005

Reference yield: 89.0%

7-bromo-2-heptanone (50775-02-5) + (S)-{({2-[1-(2-fluorobenzyl)pyrrolidine-2-carboxamide]phenyl}phenylmethylene)glycinato-N,N′,N″,O}nickel(II) → (S)-(({2-[1-(2-fluorobenzyl)benzyl]pyrrolidine-2-carboxamide}phenyl)phenylmethylene)-(S)-(heptan-2-one)glycinato-N,N’,N”,O nickel(ll)

Guidance literature:

(S)-{({2-[1-(2-fluorobenzyl)pyrrolidine-2-carboxamide]phenyl}phenylmethylene)glycinato-N,N′,N″,O}nickel(II); With sodium hydroxide; In N,N-dimethyl-formamide; at 0 ℃; for 0.0333333h; Inert atmosphere;

7-bromo-2-heptanone; In N,N-dimethyl-formamide; for 0.416667h; Inert atmosphere;

upstream raw materials:

7-bromo-hept-1-ene

2,3-dimethyl-2,3-butane diol

Downstream raw materials:

2-(5-bromopentyl)-2-methyl-[1,3]dioxolane

2-(6-oxoheptyl)isoindoline-1,3-dione

N,N'-bis(6-oxoheptyl)isophthalamide

isophthalic acid N,N'-bis[6,6-bis(1H-pyrrol-2-yl)heptyl]amide