Benzoic acid, 4-(tridecafluorohexyl)-

Base Information

• Chemical Name: Benzoic acid, 4-(tridecafluorohexyl)-
• CAS No.: 74701-31-8
• Molecular Formula: C13H5F13O2
• Molecular Weight: 440.161
• DSSTox Substance ID: DTXSID60448262
• Nikkaji Number: J1.162.791I
• Wikidata: Q82267239
• Mol file: 74701-31-8.mol

Synonyms:Benzoic acid, 4-(tridecafluorohexyl)-;74701-31-8;4-(Tridecafluorohexyl)benzoic acid;SCHEMBL2058690;DTXSID60448262;BQUFTMNKJHFNSN-UHFFFAOYSA-N

Chemical Property of Benzoic acid, 4-(tridecafluorohexyl)-

Chemical Property:

• XLogP3: 5.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 6
• Exact Mass: 440.0081955
• Heavy Atom Count: 28
• Complexity: 588

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

Technology Process of Benzoic acid, 4-(tridecafluorohexyl)-

There total 2 articles about Benzoic acid, 4-(tridecafluorohexyl)- 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: 89.0%

ethyl 4-(tridecafluorohex-1-yl)benzoate (124389-34-0) → perfluorohexylbenzoic acid (74701-31-8)

Guidance literature:

With hydrogen bromide; In acetic acid; at 110 ℃; for 91.2h;

DOI:10.1016/0022-1139(95)03324-0

Reference yield: 0.25%

propene (187737-37-7,13987-01-4,15220-87-8,9003-07-0,676-63-1,25085-53-4) + n-perfluorohexyl iodide (355-43-1) → iodobenzene (591-50-4) + 1-(F-Hexyl)-2-iodopropane (38550-34-4) + perfluorohexylbenzoic acid (74701-31-8)

Guidance literature:

With dibenzoyl peroxide; at 100 ℃;

DOI:10.1021/jo00187a012

Reference yield: 88.0%

4-hydroxy-benzaldehyde (123-08-0,65581-83-1) + perfluorohexylbenzoic acid (74701-31-8) → 4-perfluorohexylbenzoyloxy-4'-benzaldehyde (369631-29-8)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In dichloromethane; for 18h;

DOI:10.1080/10587250108025766

upstream raw materials:

propene

n-perfluorohexyl iodide

ethyl 4-(tridecafluorohex-1-yl)benzoate

Downstream raw materials:

methyl 4-(perfluorohexyl)benzoate

4-perfluorohexylbenzoyloxy-4'-nitrobenzene

4-perfluorohexylbenzoyloxy-4'-benzaldehyde

4-Cyanophenyl 4-perfluorohexylbenzoate