12,12'-[(Phenylmethylene)disulfanediyl]didodecanoic acid

Base Information

• Chemical Name: 12,12'-[(Phenylmethylene)disulfanediyl]didodecanoic acid
• CAS No.: 113297-35-1
• Molecular Formula: C31H52O4S2
• Molecular Weight: 552.883
• DSSTox Substance ID: DTXSID90550701
• Wikidata: Q82430130
• Mol file: 113297-35-1.mol

Synonyms:113297-35-1;12,12'-[(Phenylmethylene)disulfanediyl]didodecanoic acid;DTXSID90550701

Chemical Property of 12,12'-[(Phenylmethylene)disulfanediyl]didodecanoic acid

Chemical Property:

• XLogP3: 10.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 27
• Exact Mass: 552.33070248
• Heavy Atom Count: 37
• Complexity: 499

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(SCCCCCCCCCCCC(=O)O)SCCCCCCCCCCCC(=O)O

Technology Process of 12,12'-[(Phenylmethylene)disulfanediyl]didodecanoic acid

There total 3 articles about 12,12'-[(Phenylmethylene)disulfanediyl]didodecanoic acid 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: 85.0%

12-mercaptododecanoic acid (82001-53-4) + benzaldehyde (100-52-7) → 12-[(11-Carboxy-undecylsulfanyl)-phenyl-methylsulfanyl]-dodecanoic acid (113297-35-1)

Guidance literature:

With boron trifluoride diethyl etherate; In dichloromethane;

DOI:10.1016/S0040-4039(00)96114-8

Reference yield:

12-bromododecanoic acid (73367-80-3) → 12-[(11-Carboxy-undecylsulfanyl)-phenyl-methylsulfanyl]-dodecanoic acid (113297-35-1)

Guidance literature:

Multi-step reaction with 3 steps

1: 98 percent / acetone

2: 90 percent / NaBH₄ / ethanol; ethane-1,2-diamine

3: 85 percent / BF₃*O(C₂H₅)2 / CH₂Cl₂

With sodium tetrahydroborate; boron trifluoride diethyl etherate; In ethanol; dichloromethane; ethylenediamine; acetone;

DOI:10.1016/S0040-4039(00)96114-8

Reference yield:

12-((ethoxy(thiocarbonyl))thio)dodecanoic acid (60908-53-4) → 12-[(11-Carboxy-undecylsulfanyl)-phenyl-methylsulfanyl]-dodecanoic acid (113297-35-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 90 percent / NaBH₄ / ethanol; ethane-1,2-diamine

2: 85 percent / BF₃*O(C₂H₅)2 / CH₂Cl₂

With sodium tetrahydroborate; boron trifluoride diethyl etherate; In ethanol; dichloromethane; ethylenediamine;

DOI:10.1016/S0040-4039(00)96114-8

upstream raw materials:

12-mercaptododecanoic acid

benzaldehyde

12-bromododecanoic acid

12-((ethoxy(thiocarbonyl))thio)dodecanoic acid