3-(1,1,2,3,3,3-Hexafluoropropyl)adamantane-1-carboxylic acid

Base Information

• Chemical Name: 3-(1,1,2,3,3,3-Hexafluoropropyl)adamantane-1-carboxylic acid
• CAS No.: 86301-98-6
• Molecular Formula: C₁₄H₁₆F₆O₂
• Molecular Weight: 330.27
• Hs Code.: 2916399090
• European Community (EC) Number: 837-814-8
• DSSTox Substance ID: DTXSID90369597
• Mol file: 86301-98-6.mol

Synonyms:3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid;86301-98-6;Maybridge1_007089;(5R,7S)-3-(1,1,2,3,3,3-hexafluoropropyl)tricyclo[3.3.1.1~3,7~]decane-1-carboxylic acid;SCHEMBL5923735;HMS561K05;DTXSID90369597;CHEBI:183370;1-(1,1,2,3,3,3-Hexafluoropropyl)adamantyl-3-carboxylic acid;CCG-46088;AKOS024318984;MS-21980;CS-0251381;FT-0613483;EN300-54566;F15348;SR-01000635810-1;BRD-A34215961-001-01-6;3-(1,1,2,3,3,3-hexaluoropropyl)adamantane-1-carboxylic acid;3-(1,1,2,3,3,3-hexafluoro-propyl)-adamantane-1-carboxylic acid;Tricyclo[3.3.1.1^3,^7]decane-1-carboxylic acid, 3-(1,1,2,3,3,3-hexafluoropropyl)-

Chemical Property of 3-(1,1,2,3,3,3-Hexafluoropropyl)adamantane-1-carboxylic acid

Chemical Property:

• Vapor Pressure: 4.18E-05mmHg at 25°C
• Melting Point: 115 °C
• Boiling Point: 326.9°C at 760 mmHg
• Flash Point: 151.5°C
• PSA: 37.30000
• Density: 1.474g/cm³
• LogP: 4.19330
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 330.10544872
• Heavy Atom Count: 22
• Complexity: 486

Purity/Quality:

98%Min ^*data from raw suppliers

1-(1,1,2,3,3,3-Hexafluoropropyl)adamantyl-3-carboxylic acid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: R36/37/38:Irritating to eyes, respiratory system and skin.
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2CC3(CC1CC(C2)(C3)C(C(C(F)(F)F)F)(F)F)C(=O)O

Technology Process of 3-(1,1,2,3,3,3-Hexafluoropropyl)adamantane-1-carboxylic acid

There total 3 articles about 3-(1,1,2,3,3,3-Hexafluoropropyl)adamantane-1-carboxylic 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: 97.9%

formic acid (64-18-6) + 1-(1,1,2,3,3,3-hexafluoropropyl)-3-bromoadamantane (76353-01-0) → 3-(1,1,2,3,3,3-hexafluoropropyl)adamantan-1-carboxylic acid (86301-98-6)

Guidance literature:

With sulfuric acid; for 1h; Product distribution; var. ratio of reagents, var. time;

Reference yield: 71.3%

formic acid (64-18-6) + 1-(1,1,2,3,3,3-hexafluoropropyl)adamantane (59457-25-9) → 3-(1,1,2,3,3,3-hexafluoropropyl)adamantan-1-carboxylic acid (86301-98-6)

Guidance literature:

With sulfuric acid; nitric acid; for 1h; Product distribution; var. reagents, var. ratio of reagents;

Reference yield: 22.8%

perfluoropropylene (116-15-4,13429-24-8,25120-07-4,6792-31-0) + 1-Adamantanecarboxylic acid (828-51-3) → 3-(1,1,2,3,3,3-hexafluoropropyl)adamantan-1-carboxylic acid (86301-98-6) + 3,5-Bis-(1,1,2,3,3,3-hexafluoro-propyl)-adamantane-1-carboxylic acid (86301-99-7)

Guidance literature:

In acetic acid; at 70 ℃; for 10h; Product distribution; Irradiation; var. time, var. temp., var. solvents, var. absorbed dose;

upstream raw materials:

formic acid

1-(1,1,2,3,3,3-hexafluoropropyl)adamantane

1-(1,1,2,3,3,3-hexafluoropropyl)-3-bromoadamantane

perfluoropropylene

Downstream raw materials:

3-(1,1,2,3,3,3-Hexafluoro-propyl)-adamantane-1-carboxylic acid benzyl ester

Refernces