4-Fluorobenzamidine

Base Information

• Chemical Name: 4-Fluorobenzamidine
• CAS No.: 2339-59-5
• Molecular Formula: C7H7FN2
• Molecular Weight: 138.144
• European Community (EC) Number: 692-202-6
• DSSTox Substance ID: DTXSID80401657
• Nikkaji Number: J900.531E
• Wikidata: Q72479082
• Mol file: 2339-59-5.mol

Synonyms:2339-59-5;4-Fluorobenzamidine;4-FLUORO-BENZAMIDINE;4-Fluorobenzimidamide;4-fluorobenzenecarboximidamide;Benzenecarboximidamide, 4-fluoro-;4-Fluoro-Benzamidine Hcl H2O;4-Fluorobenzamidine, Hydrochloride, Monohydrate;4-fluorobenzene-1-carboximidamide;4-fluorobenzenecarboxamidine;p-fluorobenzamidine;SCHEMBL523255;DTXSID80401657;OSTGTIZRQZOYAH-UHFFFAOYSA-N;AKOS002392069;BS-3785;SB35811;BB 0238634;CS-0102805;FT-0618508;H11398;EN300-1866603;A849772

Chemical Property of 4-Fluorobenzamidine

Chemical Property:

• Melting Point: 97-100°C
• Boiling Point: 203.5 °C at 760 mmHg
• PKA: 11.77±0.50(Predicted)
• Flash Point: 76.9 °C
• PSA: 59.10000
• Density: 1.22 g/cm³
• LogP: 2.64750
• Storage Temp.: -20?C Freezer
• Solubility.: Methanol
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 138.05932639
• Heavy Atom Count: 10
• Complexity: 128

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Fluorobenzamidine,Hydrochloride,Monohydrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=N)N)F
• Uses: 4-Fluorobenzamidine, Hydrochloride, Monohydrate (cas# 2339-59-5) is a compound useful in organic synthesis.

Technology Process of 4-Fluorobenzamidine

There total 5 articles about 4-Fluorobenzamidine 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: 78.0%

4-fluorobenzonitrile (1194-02-1,143234-87-1) → 4-fluorobenzamidine (2339-59-5)

Guidance literature:

4-fluorobenzonitrile; With n-butyllithium; 1,1,1,3,3,3-hexamethyl-disilazane; In diethyl ether; hexane; at 0 - 40 ℃; Inert atmosphere;

With hydrogenchloride; In diethyl ether; hexane; water; at 0 - 40 ℃;

With sodium hydroxide; In diethyl ether; hexane; water; pH=~ 11;

Reference yield:

4-fluorobenzamidine hydrochloride → 4-fluorobenzamidine (2339-59-5)

Guidance literature:

4-fluorobenzamidine hydrochloride; With triethylamine; In chloroform; at 20 ℃; for 3h; Inert atmosphere;

With sodium sulfate; In methanol; at 20 ℃; for 0.5h; Inert atmosphere;

Reference yield:

4-fluorobenzamidine hydrochloride (456-14-4) → 4-fluorobenzamidine (2339-59-5)

Guidance literature:

With sodium hydroxide; In methanol; at 20 ℃; for 1h;

upstream raw materials:

methanol

4-fluorobenzonitrile

4-fluorobenzamidine hydrochloride

Downstream raw materials:

[2-(4-Fluoro-phenyl)-3H-imidazol-4-yl]-methanol

bromo(4-fluorophenyl)diazirine

4-hydroxy-2-(p-fluorophenyl)pyrimidine

4-chloro-2-(4-fluoro-phenyl)-pyrimidine-5-carboxylic acid ethyl ester

Refernces

• 1、 -. "HETEROCYCLIC COMPOUND, APPLICATION THEREOF AND PHARMACEUTICAL COMPOSITION COMPRISING SAME". Paragraph 0802. . Retrieved 2020/12/08.
• 2、 -. "The amidine using triazine compound production (by machine translation)". Paragraph 0142-0143. . Retrieved 2018/04/20.