4-Fluoro-2,1,3-benzoxadiazole

Base Information

• Chemical Name: 4-Fluoro-2,1,3-benzoxadiazole
• CAS No.: 29270-55-1
• Molecular Formula: C6H3 F N2 O
• Molecular Weight: 138.101
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID50404812
• Nikkaji Number: J1.094.922J
• Wikidata: Q82209145
• Mol file: 29270-55-1.mol

Synonyms:4-Fluoro-2,1,3-benzoxadiazole;29270-55-1;4-Fluoro-2,1,3-benzoxadiazol;4-Fluorobenzo[c][1,2,5]oxadiazole;4-Fluorobenzofurazan;2,1,3-Benzoxadiazole, 4-fluoro-;SCHEMBL6390857;7-fluoro-2,1,3-benzoxadiazol;7-fluoro-2,1,3-benzoxadiazole;DTXSID50404812;QKZQJBBZKDVVFI-UHFFFAOYSA-N;HY-D0111;MFCD03425566;AKOS006282531;FD10636;AS-60571;CS-0010021;F0702;FT-0668610;EN300-216640;4-Fluoro-2,1,3-benzoxadiazol 29270-55-1;J-100169;J-640199;J-800200;Z1198162619

Chemical Property of 4-Fluoro-2,1,3-benzoxadiazole

Chemical Property:

• Vapor Pressure: 0.704mmHg at 25°C
• Refractive Index: 1.586
• Boiling Point: 83 °C / 12mmHg
• PKA: -1.81±0.45(Predicted)
• Flash Point: 69.8°C
• PSA: 38.92000
• Density: 1.423g/cm³
• LogP: 1.36190
• Storage Temp.: Amber Vial, Refrigerator
• Solubility.: Chloroform (Slightly), Dichloromethane (Slightly), Ethanol (Slightly), Ethyl Ace
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 138.02294089
• Heavy Atom Count: 10
• Complexity: 133

Purity/Quality:

98% ^*data from raw suppliers

4-Fluoro-2,1,3-benzoxadiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=NON=C2C(=C1)F
• Uses: A fluorescence benzofurazan derivative.

Technology Process of 4-Fluoro-2,1,3-benzoxadiazole

There total 4 articles about 4-Fluoro-2,1,3-benzoxadiazole 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: 42.0%

1-azido-3-fluoro-2-nitrobenzene (874279-84-2) → 4-fluoro-2,1,3-benzoxadiazole (29270-55-1)

Guidance literature:

1-azido-3-fluoro-2-nitrobenzene; In toluene; for 5h; Reflux;

With triethyl phosphite; In toluene; Reflux;

DOI:10.1002/ejoc.201402692

Reference yield:

1,3-difluoro-2-nitrosobenzene (29270-54-0) → 4-fluoro-2,1,3-benzoxadiazole (29270-55-1)

Guidance literature:

With sodium azide; In dimethyl sulfoxide; at 23 ℃; for 2.5h; Inert atmosphere;

DOI:10.1016/j.tetlet.2011.02.111

Reference yield:

2,6-difluoro-1-nitrobenzene (19064-24-5) → 4-fluoro-2,1,3-benzoxadiazole (29270-55-1)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium azide / acetonitrile / 20 °C

2.1: toluene / 5 h / Reflux

2.2: Reflux

With sodium azide; In toluene; acetonitrile;

DOI:10.1002/ejoc.201402692

upstream raw materials:

1,3-difluoro-2-nitrosobenzene

2,6-difluoro-1-nitrobenzene

1-azido-3-fluoro-2-nitrobenzene

Downstream raw materials:

4-fluoro-7-nitro-2,1,3-benzoxadiazole

C₄₀H₃₈N₄O₈

C₁₅H₁₄N₄O₄

2-(N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)-2-deoxyglucose