3-Nitrobenzylamine hydrochloride

Base Information

• Chemical Name: 3-Nitrobenzylamine hydrochloride
• CAS No.: 26177-43-5
• Molecular Formula: C7H8N2O2^.HCl
• Molecular Weight: 188.614
• Hs Code.: 29420000
• European Community (EC) Number: 247-502-8
• NSC Number: 160936
• DSSTox Substance ID: DTXSID20949048
• ChEMBL ID: CHEMBL13978
• Mol file: 26177-43-5.mol

Synonyms:26177-43-5;3-Nitrobenzylamine hydrochloride;(3-nitrophenyl)methanamine Hydrochloride;3-Nitrobenzylammonium hydrochloride;3-Nitrobenzylamine HCl;3-Nitrobenzylamine, HCl;Benzenemethanamine, 3-nitro-, monohydrochloride;3-Nitrobenzylammonium HCl;EINECS 247-502-8;3-Nitro-Benzylamine Hcl;MFCD00012858;(3-nitrophenyl)methanamine,hydrochloride;CHEMBL13978;m-nitrobenzylamine hydrochloride;SCHEMBL1017929;3-nitrobenzyl amine hydrochloride;3-Nitrobenzylammoniumhydrochloride;DTXSID20949048;DLZXLCHQWOZGSE-UHFFFAOYSA-N;STR03537;3-nitrobenzylamine hydrochloride salt;NSC160936;3-nitrobenzenemethanamine hydrochloride;AKOS015843867;3-Nitrobenzylamine hydrochloride, 97%;CS-W007553;NSC-160936;(3-nitrophenyl)methanamine;hydrochloride;1-(3-nitrophenyl)methanamine hydrochloride;FT-0638579;EN300-77140;Benzenemethanamine, 3-nitro-, hydrochloride (1:1);W-107192;1-(3-Nitrophenyl)methanamine--hydrogen chloride (1/1);Z2472857657

Chemical Property of 3-Nitrobenzylamine hydrochloride

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.00167mmHg at 25°C
• Melting Point: 229-231 °C(lit.)
• Boiling Point: 294 °C at 760 mmHg
• Flash Point: 131.6 °C
• PSA: 71.84000
• LogP: 3.07900
• Storage Temp.: Inert atmosphere,Room Temperature
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 188.0352552
• Heavy Atom Count: 12
• Complexity: 144

Purity/Quality:

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

3-Nitrobenzylamine hydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi, T
• Hazard Codes: Xi,T
• Statements: 36/37/38-33-23/24
• Safety Statements: 26-36-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])CN.Cl
• Uses: 3-Nitrobenzylamine Hydrochloride is an intermediate in many organic syntheses.

Technology Process of 3-Nitrobenzylamine hydrochloride

There total 3 articles about 3-Nitrobenzylamine hydrochloride 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: 71.0%

3-nitrobenzamide (645-09-0) → 3-nitrobenzylamine hydrochloride (26177-43-5)

Guidance literature:

3-nitrobenzamide; With [(aNHC)KN(SiMe₃)₂]₂; 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane; In toluene; at 40 ℃; for 12h; Inert atmosphere; Glovebox; Schlenk technique;

With water; sodium hydroxide; In diethyl ether; toluene; at 40 ℃; for 1h; Inert atmosphere; Glovebox; Schlenk technique;

With hydrogenchloride; In diethyl ether; water; chemoselective reaction; Inert atmosphere; Glovebox; Schlenk technique;

DOI:10.1039/c9sc05953a

Reference yield:

3-nitrobenzonitrile (619-24-9) → 3-nitrobenzylamine hydrochloride (26177-43-5)

Guidance literature:

With hydrogenchloride; dimethylsulfide borane complex; Yield given. Multistep reaction; 1.) reflux, 0.25 h, 2.) MeOH, reflux, 4h;

DOI:10.1055/s-1981-29538

Reference yield:

3-Nitrobenzyl chloride (619-23-8) → 3-nitrobenzylamine hydrochloride (26177-43-5)

Guidance literature:

With hydrogenchloride; hexamethylenetetramine; Multistep reaction;

DOI:10.1002/recl.19921110103

upstream raw materials:

3-nitrobenzonitrile

3-Nitrobenzyl chloride

3-nitrobenzamide

Downstream raw materials:

N-(3-nitrobenzyl)-1H-pyrrole

2,3-dihydro-2-(3-nitrobenzyl)-9-phenyl-1H-pyrrolo<3,4-b>quinolin-1-one

(3aS,4S,6R,6aR)-2,2-Dimethyl-6-[6-(3-nitro-benzylamino)-purin-9-yl]-tetrahydro-furo[3,4-d][1,3]dioxole-4-carboxylic acid methylamide

1-(3-nitrobenzyl)urea

Refernces

• 1、 Hoefnagel, A. J.,Vos, R. H. de,Wepster, B. M.. "Substituent effects. 14. Anomalous dissociation constants in water-organic solvent mixtures: benzylammonium ions and related systems". . p. 22 - 28. Retrieved 2007/10/02.