Bromodifluoroacetonitrile

Base Information

• Chemical Name: Bromodifluoroacetonitrile
• CAS No.: 7601-99-2
• Molecular Formula: C2BrF2N
• Molecular Weight: 155.93
• DSSTox Substance ID: DTXSID50381997
• Wikidata: Q82173250
• Mol file: 7601-99-2.mol

Synonyms:BROMODIFLUOROACETONITRILE;7601-99-2;2-bromo-2,2-difluoroacetonitrile;Acetonitrile,2-bromo-2,2-difluoro-;C2BrF2N;DTXSID50381997;PWSYCGWXKUPFKT-UHFFFAOYSA-N;MFCD04038300;AKOS006230239;FT-0676786

Chemical Property of Bromodifluoroacetonitrile

Chemical Property:

• Vapor Pressure: 1300mmHg at 25°C
• Refractive Index: 1.402
• Boiling Point: 10.5 °C at 760 mmHg
• PSA: 23.79000
• Density: 1.972 g/cm³
• LogP: 1.49768
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 154.91822
• Heavy Atom Count: 6
• Complexity: 91

Purity/Quality:

98%min ^*data from raw suppliers

Bromodifluoroacetonitrile 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(#N)C(F)(F)Br

Technology Process of Bromodifluoroacetonitrile

There total 3 articles about Bromodifluoroacetonitrile 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%

2-bromo-2,2-difluoroacetamide (2169-67-7) → difluorobromomethyl cyanide (7601-99-2)

Guidance literature:

With phosphorus pentoxide; heating to 250°C; distn.;

DOI:10.1021/jo01278a020

Reference yield:

dibromodifluoromethane (75-61-6) + copper(I) cyanide (544-92-3) → difluorobromomethyl cyanide (7601-99-2)

Guidance literature:

With dibenzo-18-crown-6; In 1,2-dimethoxyethane; N,N-dimethyl-formamide; at 20 ℃; for 0.5h; Enzymatic reaction;

Reference yield:

→ difluorobromomethyl cyanide (7601-99-2)

Guidance literature:

Bromdifluoracetamid, P2O5, 250grad;

DOI:10.1021/jo01278a020

upstream raw materials:

2-bromo-2,2-difluoroacetamide

dibromodifluoromethane

copper(I) cyanide

Downstream raw materials:

Ethyl bromodifluoroacetate

Refernces

• 1、 -. "Preparation method of ethyl bromodifluoroacetate". Paragraph 0039-0043; 0045-0046; 0048-0049; 0051-0052. . Retrieved 2017/08/27.