Di(1,3-dimethyl-n-butyl) fluorophosphate

Base Information

• Chemical Name: Di(1,3-dimethyl-n-butyl) fluorophosphate
• CAS No.: 311-60-4
• Molecular Formula: C₁₂H₂₆FO₃P
• Molecular Weight: 268.309
• DSSTox Substance ID: DTXSID60953200
• Nikkaji Number: J96.886B
• Mol file: 311-60-4.mol

Synonyms:311-60-4;BRN 1710498;Di(1,3-dimethyl-n-butyl) fluorophosphate;Di(1,3-dimethyl-n-butyl) fluorophosphonate;Phosphorofluoridic acid, bis(1,3-dimethylbutyl) ester;4-01-00-01718 (Beilstein Handbook Reference);DTXSID60953200;bis(4-methylpentan-2-yl) phosphorofluoridate

Chemical Property of Di(1,3-dimethyl-n-butyl) fluorophosphate

Chemical Property:

• Vapor Pressure: 0.00363mmHg at 25°C
• Boiling Point: 290.3°C at 760 mmHg
• Flash Point: 129.4°C
• PSA: 45.34000
• Density: 0.992g/cm³
• LogP: 4.96640
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 268.16035985
• Heavy Atom Count: 17
• Complexity: 234

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC(C)OP(=O)(OC(C)CC(C)C)F

Technology Process of Di(1,3-dimethyl-n-butyl) fluorophosphate

There total 2 articles about Di(1,3-dimethyl-n-butyl) fluorophosphate 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: 88.0%

bis(1,3-dimethylbutyl) phosphonate (13086-86-7) → fluorophosphoric acid bis-(1,3-dimethyl-butyl ester) (311-60-4)

Guidance literature:

With potassium fluoride; trichloroacetonitrile; for 0.5h; Heating;

DOI:10.1016/j.tetlet.2008.02.051

Reference yield:

phosphonic acid bis-(1,3-dimethyl-butyl ester) → fluorophosphoric acid bis-(1,3-dimethyl-butyl ester) (311-60-4)

Guidance literature:

With tetrachloromethane; N-chloro-succinimide; anschliessend Erwaermen mit Natriumfluorid;

upstream raw materials:

bis(1,3-dimethylbutyl) phosphonate

Refernces

• 1、 Gupta,Acharya,Pardasani,Dubey. "Single step fluorination of dialkylphosphites: trichloroacetonitrile-KF as an efficient reagent for the synthesis of dialkyl fluorophosphates". . p. 2232 - 2235. Retrieved 2008.