3-(Bromomethyl)cyclobutanone

Base Information

• Chemical Name: 3-(Bromomethyl)cyclobutanone
• CAS No.: 463961-43-5
• Molecular Formula: C5H7BrO
• Molecular Weight: 163.014
• Hs Code.: 2914700090
• European Community (EC) Number: 870-479-6
• DSSTox Substance ID: DTXSID90449146
• Wikidata: Q82268519
• Mol file: 463961-43-5.mol

Synonyms:3-(bromomethyl)cyclobutanone;463961-43-5;3-(bromomethyl)cyclobutan-1-one;MFCD17170393;Cyclobutanone, 3-(bromomethyl)-;SCHEMBL17824918;DTXSID90449146;BBL103408;STL557218;AKOS016015656;AM85778;DS-4883;PB27115;A7223;CS-0043859;EN300-7354172;F2147-4325

Chemical Property of 3-(Bromomethyl)cyclobutanone

Chemical Property:

• Vapor Pressure: 0.193mmHg at 25°C
• Boiling Point: 210.424°C at 760 mmHg
• Flash Point: 106.155°C
• PSA: 17.07000
• Density: 1.603g/cm³
• LogP: 1.36040
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 161.96803
• Heavy Atom Count: 7
• Complexity: 82.1

Purity/Quality:

97% ^*data from raw suppliers

3-(Bromomethyl)cyclobutanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(CC1=O)CBr

Technology Process of 3-(Bromomethyl)cyclobutanone

There total 5 articles about 3-(Bromomethyl)cyclobutanone 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: 87.0%

2-bromomethyl-6-butyl-5,8-dioxa-spiro[3.4]octane (545882-71-1) → 3-(bromomethyl)cyclobutanone (463961-43-5)

Guidance literature:

With hydrogenchloride; In ethanol; Heating;

DOI:10.1016/S0040-4039(03)00081-9

Reference yield: 54.0%

3-benzyloxymethyl-cyclobutanone (172324-67-3) → 3-(bromomethyl)cyclobutanone (463961-43-5)

Guidance literature:

With hydrogen bromide; for 7h; Heating;

DOI:10.1021/jo025897s

Reference yield:

3-(benzyloxymethyl)-2,2-dichlorocyclobutanone (172324-66-2) → 3-(bromomethyl)cyclobutanone (463961-43-5)

Guidance literature:

Multi-step reaction with 5 steps

1: 3.2 g / Zn; acetic acid / 12 h / 120 °C

2: 97 percent / p-toluenesulfonic acid / benzene / 14 h / 120 °C

3: 99 percent / hydrogen / Pd/C / methanol / 24 h / 20 °C

4: 94 percent / CBr₄; PPh₃ / CH₂Cl₂ / 6 h / 20 °C

5: 87 percent / HCl / H₂O; ethanol / Heating

With hydrogenchloride; carbon tetrabromide; hydrogen; toluene-4-sulfonic acid; acetic acid; triphenylphosphine; zinc; palladium on activated charcoal; In methanol; ethanol; dichloromethane; water; benzene;

DOI:10.1021/jo048824c

upstream raw materials:

3-benzyloxymethyl-cyclobutanone

2-bromomethyl-6-butyl-5,8-dioxa-spiro[3.4]octane

3-(benzyloxymethyl)-2,2-dichlorocyclobutanone

(6-butyl-5,8-dioxa-spiro[3.4]oct-2-yl)-methanol

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