3,5-Difluorobenzylamine

Base Information

• Chemical Name: 3,5-Difluorobenzylamine
• CAS No.: 90390-27-5
• Molecular Formula: C7H7F2N
• Molecular Weight: 143.136
• Hs Code.: 29214990
• European Community (EC) Number: 627-525-3
• DSSTox Substance ID: DTXSID20238146
• Nikkaji Number: J2.170.139D
• Wikidata: Q72462647
• ChEMBL ID: CHEMBL1178154
• Mol file: 90390-27-5.mol

Synonyms:3,5-Difluorobenzylamine;90390-27-5;(3,5-difluorophenyl)methanamine;3,5-difluorobenzyl amine;Benzenemethanamine, 3,5-difluoro-;1-(3,5-difluorophenyl)methanamine;MFCD00061244;3, 5-difluorobenzylamine;3,5-difluoro-benzylamine;3,5-difluoro-benzyl amine;SCHEMBL43006;3,5-Difluorobenzylamine, 96%;3,5-Difluorobenzylamine, 97%;CHEMBL1178154;DTXSID20238146;CK2422;STK503361;AKOS000163830;AB02411;AC-2340;AM61695;CS-W018264;PS-8991;SY001805;D3343;FT-0614603;EN300-33427;A22204;(3,5-Difluorophenyl)methanamine;3,5-Difluorobenzylam;Z291234214

Chemical Property of 3,5-Difluorobenzylamine

Chemical Property:

• Appearance/Colour: Colorless to yellow clear liquid
• Vapor Pressure: 1.77mmHg at 25°C
• Melting Point: 261-262 °C(Solv: N,N-dimethylformamide (68-12-2))
• Refractive Index: n20/D 1.491(lit.)
• Boiling Point: 166.6 °C at 760 mmHg
• PKA: 8.54±0.10(Predicted)
• Flash Point: 61.7 °C
• PSA: 26.02000
• Density: 1.214 g/cm³
• LogP: 2.12380
• Storage Temp.: 2-8°C(protect from light)
• Sensitive.: Air Sensitive
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 143.05465555
• Heavy Atom Count: 10
• Complexity: 97.8

Purity/Quality:

99% ^*data from raw suppliers

3,5-Difluorobenzylamine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C=C(C=C1F)F)CN
• Uses: 3,5-Difluorobenzylamine (DFBA) has been used as a derivatization reagent in the following studies:Determination of epichlorohydrin (ECH) in water by GC/MS analysis in selected ion monitoring (SIM) mode.Analysis of the epoxides 1,2-epoxybutane, epichlorohydrin, and epifluorohydrin in water by GC/MS analysis.Estimation of ECH in water by on-line solid-phase extraction (SPE) coupled to liquid chromatography/electrospray ionization tandem mass spectrometry (LC/ESI-MS/MS) using a triple quadrupole mass spectrometer.

Technology Process of 3,5-Difluorobenzylamine

There total 2 articles about 3,5-Difluorobenzylamine 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: 100.0%

3,5-difluorobenzonitrile (64248-63-1) → 3,5-difluorobenzylamine (90390-27-5)

Guidance literature:

With sodium tetrahydroborate; In tetrahydrofuran; water;

DOI:10.1021/ol9905250

Reference yield:

3,5-difluorobenzaldehyde oxime (677728-83-5) → 3,5-difluorobenzylamine (90390-27-5)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; for 2h; Heating;

DOI:10.1021/jm00375a005

Reference yield: 95.0%

5,8-dimethoxy-1,2,3,4-tetrahydro-2-naphthalenecarboxylic acid (68569-97-1) + 3,5-difluorobenzylamine (90390-27-5) → N-[(3,5-difluorophenyl)methyl]-5,8-dimethoxytetralin-2-carboxamide (1621321-96-7)

Guidance literature:

With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; triethylamine; In dichloromethane; at 20 ℃; for 19h; Inert atmosphere;

upstream raw materials:

3,5-difluorobenzonitrile

3,5-difluorobenzaldehyde oxime

Downstream raw materials:

3,5-difluorobenzyl isothiocyanate

N-(3,5-difluorobenzyl)-2-nitroaniline

methyl N-(3,5-difluorobenzyl)dithiocarbamate

N-(3,5-difluorobenzyl)-5-propyl-1H-imidazole-4-carboxamide

Refernces

• 1、 Doyon, Jeffrey B.,Jain, Ahamindra. "The pattern of fluorine substitution affects binding affinity in a small library of fluoroaromatic inhibitors for carbonic anhydrase". . p. 183 - 185. Retrieved 2008/02/11.
• 2、 -. "1-aralykyl-5-piperazinylmethyl-2-mercaptoimidazoles and 2-alkylthioimidazoles and their use as dopamine-βhydroxylase inhibitors". . . Retrieved 2008/06/13.