3-Nitrobenzyl fluoride

Base Information

• Chemical Name: 3-Nitrobenzyl fluoride
• CAS No.: 455-94-7
• Molecular Formula: C7H6FNO2
• Molecular Weight: 155.129
• European Community (EC) Number: 828-283-3
• DSSTox Substance ID: DTXSID901304141
• Nikkaji Number: J3.292.206F
• Mol file: 455-94-7.mol

Synonyms:3-Nitrobenzyl fluoride;1-(fluoromethyl)-3-nitrobenzene;455-94-7;SCHEMBL1162739;DTXSID901304141;MFCD22053312;AKOS037655348;PS-10588

Chemical Property of 3-Nitrobenzyl fluoride

Chemical Property:

• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 155.03825660
• Heavy Atom Count: 11
• Complexity: 146

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])CF

Technology Process of 3-Nitrobenzyl fluoride

There total 15 articles about 3-Nitrobenzyl fluoride 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: 90.0%

3-Nitrobenzyl alcohol (619-25-0) → 1-(fluoromethyl)-3-nitrobenzene (455-94-7)

Guidance literature:

With potassium fluoride; triphenylphosphine; In tetrachloromethane; N,N-dimethyl-formamide; at 20 ℃; for 1.5h;

DOI:10.1007/s00706-005-0296-9

Reference yield: 84.0%

1-bromomethyl-3-nitrobenzene (3958-57-4) → 1-(fluoromethyl)-3-nitrobenzene (455-94-7)

Guidance literature:

With [Cu(2,9-dimethyl-1,10-phenanthroline)2]*-[HF₂]-; In acetonitrile; at 110 ℃; for 15h; Schlenk technique; Inert atmosphere;

DOI:10.1021/om4008967

Reference yield: 71.0%

3-nitrobenzaldehyde hydrazone (3718-22-7) → 1-(fluoromethyl)-3-nitrobenzene (455-94-7)

Guidance literature:

With 4-(difluoroiodo)toluene; In dichloromethane; at 40 ℃; Inert atmosphere;

DOI:10.1039/c6ob02074g

upstream raw materials:

1-bromomethyl-3-nitrobenzene

hexafluoropropene-diethylamine adduct

3-Nitrobenzyl alcohol

(m-nitrophenyl)diazomethane

Downstream raw materials:

3-(fluoromethyl)aniline