3-Amino-4-fluorobenzonitrile

Base Information

• Chemical Name: 3-Amino-4-fluorobenzonitrile
• CAS No.: 859855-53-1
• Molecular Formula: C7H5 F N2
• Molecular Weight: 136.129
• Hs Code.: 2926909090
• European Community (EC) Number: 691-230-6
• DSSTox Substance ID: DTXSID10570481
• Wikidata: Q72437143
• Mol file: 859855-53-1.mol

Synonyms:3-Amino-4-fluorobenzonitrile;859855-53-1;MFCD07787428;3-Amino-4-fluoro-benzonitrile;Boc-Tyr(Me)-OHDCHA;SCHEMBL568906;3-Amino-4-fluoro benzonitrile;DTXSID10570481;BHMZMZOMQYFFQL-UHFFFAOYSA-N;CL8179;AKOS005257292;AC-2315;CS-W017764;PS-9114;SB75424;3-amino-4-fluorobenzonitrile, AldrichCPR;SY011566;AM20041253;EN300-221498;J-511613;Z1203583147

Chemical Property of 3-Amino-4-fluorobenzonitrile

Chemical Property:

• Vapor Pressure: 0.00409mmHg at 25°C
• Boiling Point: 279.1oC at 760 mmHg
• PKA: 1.40±0.10(Predicted)
• Flash Point: 122.6oC
• PSA: 49.81000
• Density: 1.25g/cm3
• LogP: 1.86078
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 136.04367633
• Heavy Atom Count: 10
• Complexity: 160

Purity/Quality:

97% ^*data from raw suppliers

3-Amino-4-fluorobenzonitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C#N)N)F

Technology Process of 3-Amino-4-fluorobenzonitrile

There total 1 articles about 3-Amino-4-fluorobenzonitrile 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: 97.0%

4-fluoro-3-nitrobenzonitrile (1009-35-4) → 3-amino-4-fluorobenzonitrile (859855-53-1)

Guidance literature:

With 5%-palladium/activated carbon; hydrogen; In ethanol; under 12001.2 Torr; Flow reactor;

DOI:10.1016/j.tet.2018.09.025

Reference yield: 98.0%

3-amino-4-fluorobenzonitrile (859855-53-1) → 5-cyano-2-fluorobenzene-1-sulfonyl chloride (1101120-80-2)

Guidance literature:

3-amino-4-fluorobenzonitrile; With hydrogenchloride; sodium nitrite; In water; at 0 ℃; for 0.583333h;

With sulfur dioxide; acetic acid; copper dichloride; In water; at 0 - 20 ℃; for 2.25h;

Reference yield: 91.2%

3-amino-4-fluorobenzonitrile (859855-53-1) + o-chlorobenzoyl chloride (609-65-4) → C14H8ClFN2O

Guidance literature:

With pyridine; In dichloromethane; at 20 ℃;

upstream raw materials:

4-fluoro-3-nitrobenzonitrile

Downstream raw materials:

N-(5-Cyano-2-fluoro-phenyl)-acetamide

5-cyano-2-fluorobenzenesulfonamide

N-(3-ethynylbenzyl)-2-fluoro-5-(1H-tetrazol-5-yl)aniline

N-(3-ethynylbenzyl)-N-[2-fluoro-5-(1H-tetrazol-5-yl)phenyl]pentanamide