Ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate

Base Information

• Chemical Name: Ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate
• CAS No.: 1260657-68-8
• Molecular Formula: C₁₀H₉F₂NO₄
• Molecular Weight: 245.183
• DSSTox Substance ID: DTXSID201211517
• Mol file: 1260657-68-8.mol

Synonyms:ETHYL 2,2-DIFLUORO-2-(3-NITROPHENYL)ACETATE;1260657-68-8;SCHEMBL15271983;DTXSID201211517;ETHYL DIFLUORO(3-NITROPHENYL)ACETATE;F70224;Benzeneacetic acid, alpha,alpha-difluoro-3-nitro-, ethyl ester

Chemical Property of Ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 245.04996409
• Heavy Atom Count: 17
• Complexity: 303

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)C(C1=CC(=CC=C1)[N+](=O)[O-])(F)F

Technology Process of Ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate

There total 2 articles about Ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate 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:

m-iodonitrobenzene (645-00-1) + Ethyl bromodifluoroacetate (667-27-6) → ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate (1260657-68-8)

Guidance literature:

With copper; In dimethyl sulfoxide; at 70 ℃; for 17h; Inert atmosphere; Sealed tube;

Reference yield:

3-nitro-aniline (99-09-2) → ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate (1260657-68-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: acetic acid; sodium nitrite; sulfuric acid / water / 1 h / 0 °C

1.2: 20 °C

2.1: copper / dimethyl sulfoxide / 12 h / 60 °C / Inert atmosphere

With sulfuric acid; copper; acetic acid; sodium nitrite; In water; dimethyl sulfoxide;

DOI:10.1002/ejoc.201600954

Reference yield:

ethyl 2,2-difluoro-2-(3-nitrophenyl)acetate (1260657-68-8) → 2,2-difluoro-2-(3-nitrophenyl)acetamide (1456714-28-5)

Guidance literature:

With ammonia; In methanol; at 75 ℃; for 3h; Sealed tube;

upstream raw materials:

m-iodonitrobenzene

Ethyl bromodifluoroacetate

3-nitro-aniline

Downstream raw materials:

2,2-difluoro-2-(3-nitrophenyl)acetamide

2-(3-aminophenyl)-2,2-difluoroacetamide

2,2-difluoro-2-(3-nitrophenyl)acetic acid