Chlorodifluoroacetonitrile

Base Information

• Chemical Name: Chlorodifluoroacetonitrile
• CAS No.: 421-05-6
• Molecular Formula: C2Cl F2 N
• Molecular Weight: 111.479
• Hs Code.: 2926909090
• European Community (EC) Number: 207-000-1
• UNII: QLA3R5ELM5
• DSSTox Substance ID: DTXSID9059961
• Nikkaji Number: J110.409H
• Wikidata: Q81989014
• Mol file: 421-05-6.mol

Synonyms:Chlorodifluoroacetonitrile;421-05-6;Acetonitrile, chlorodifluoro-;2-chloro-2,2-difluoroacetonitrile;Acetonitrile, 2-chloro-2,2-difluoro-;EINECS 207-000-1;C2ClF2N;QLA3R5ELM5;C2-Cl-F2-N;SCHEMBL1703964;DTXSID9059961;AKOS006229673;FT-0623647

Chemical Property of Chlorodifluoroacetonitrile

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 23.79000
• Density: 1.442g/cm³
• LogP: 1.34158
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 110.9687330
• Heavy Atom Count: 6
• Complexity: 91

Purity/Quality:

98%min ^*data from raw suppliers

CHLORODIFLUORO ACETONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 23/24/25
• Safety Statements: 36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitriles
• Canonical SMILES: C(#N)C(F)(F)Cl

Technology Process of Chlorodifluoroacetonitrile

There total 9 articles about Chlorodifluoroacetonitrile 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: 79.0%

sodium azide + chloro-difluoro-thioacetyl fluoride (1588-39-2) → chlorodifluoroacetonitrile (421-05-6)

Guidance literature:

In toluene; byproducts: N2; temperature being kept below 40°C during mixing and then raised to 60°C; NaN3 activated by hydrazine hydrate;

Reference yield: 66.0%

hydrogen fluoride (7664-39-3,12381-92-9,32057-09-3,74835-82-8) + trichloroacetonitrile (545-06-2) → trifluoroacetonitrile (353-85-5) + chlorodifluoroacetonitrile (421-05-6) + fluorodichloromethyl cyanide (353-82-2)

Guidance literature:

chromyl fluoride; at 450°C, contact time 8.6 s, molar ratio of CCl3CN:HF 9:1;

Reference yield: 41.0%

2-chloro-2,2-difluoroacetamide (354-28-9) → chlorodifluoroacetonitrile (421-05-6)

Guidance literature:

With phosphorus pentoxide; heating 1 h, 100 to 200 Torr;

upstream raw materials:

2-chloro-2,2-difluoroacetamide

chloro-difluoro-thioacetyl fluoride

trichloroacetonitrile

ethyl 2-chloro-2,2-difluoroacetate

Downstream raw materials:

trifluoroacetonitrile

2,4,6-tris-(chloro-difluoro-methyl)-2-(4-chloro-phenyl)-1,2-dihydro-[1,3,5]triazine

2,4-diphenyl-2,6-bis(chlorodifluoromethyl)-1,2-dihydrotriazine

2-Difluorchlormethyl-pyridin

Refernces

• 1、 Nakajima, Noriyuki,Saito, Miho,Kudo, Masabumi,Ubukata, Makoto. "Allyl, epoxy and glycosyl perfluoroimidates. One-pot preparation and reaction". . p. 3579 - 3588. Retrieved 2007/10/03.