1-(Benzenesulfinyl)-2-oxaspiro[2.5]octane

Base Information

• Chemical Name: 1-(Benzenesulfinyl)-2-oxaspiro[2.5]octane
• CAS No.: 21849-30-9
• Molecular Formula: C13H16O2S
• Molecular Weight: 236.335
• NSC Number: 170767
• DSSTox Substance ID: DTXSID90305435
• Mol file: 21849-30-9.mol

Synonyms:1-(benzenesulfinyl)-2-oxaspiro[2.5]octane;21849-30-9;NSC170767;DTXSID90305435;NSC-170767

Chemical Property of 1-(Benzenesulfinyl)-2-oxaspiro[2.5]octane

Chemical Property:

• Vapor Pressure: 6.64E-07mmHg at 25°C
• Boiling Point: 420.9°Cat760mmHg
• Flash Point: 208.4°C
• Density: 1.27g/cm³
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 236.08710092
• Heavy Atom Count: 16
• Complexity: 278

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2(CC1)C(O2)S(=O)C3=CC=CC=C3

Technology Process of 1-(Benzenesulfinyl)-2-oxaspiro[2.5]octane

There total 7 articles about 1-(Benzenesulfinyl)-2-oxaspiro[2.5]octane 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: 43.0%

1-(Benzenesulfinyl-iodo-methyl)-cyclohexanol (91525-46-1) → 2-benzenesulfinyl-1-oxa-spiro[2.5]octane (21849-30-9) + (cyclohexylidene)methyl phenyl sulfone (90020-44-3)

Guidance literature:

With silver nitrate; In ethanol;

DOI:10.1016/S0040-4039(01)90051-6

Reference yield:

1-(Phenylsulfinylchlormethyl)-cyclohexanol (21849-27-4) → 2-benzenesulfinyl-1-oxa-spiro[2.5]octane (21849-30-9)

Guidance literature:

With potassium hydroxide; In methanol; for 1h; Ambient temperature;

DOI:10.1246/bcsj.58.1983

Reference yield:

chloromethyl phenyl sulfoxide (7205-94-9) → 2-benzenesulfinyl-1-oxa-spiro[2.5]octane (21849-30-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 1) lithium diisopropylamide / 1) THF, -70 deg C, 20 min, 2) THF, -70 deg C, 10 min

2: 30percent aq. KOH / methanol / 1 h / Ambient temperature

With potassium hydroxide; lithium diisopropyl amide; In methanol;

DOI:10.1246/bcsj.58.1983

upstream raw materials:

1-(Phenylsulfinylchlormethyl)-cyclohexanol

1-(Benzenesulfinyl-iodo-methyl)-cyclohexanol

chloromethyl phenyl sulfoxide

cyclohexanone

Downstream raw materials:

1-cyclohexene-1-carboxaldehyde

1-Phenylsulfinylcyclohexancarboxaldehyd

1-(phenylthio)-1-cyclohexanecarboxaldehyde

((phenylthio)methylene)cyclohexane