3-Bromobenzylamine hydrochloride

Base Information

• Chemical Name: 3-Bromobenzylamine hydrochloride
• CAS No.: 39959-54-1
• Molecular Formula: C7H8BrN^.HCl
• Molecular Weight: 222.512
• Hs Code.: 29214990
• European Community (EC) Number: 628-205-6
• DSSTox Substance ID: DTXSID10369312
• ChEMBL ID: CHEMBL13658
• Mol file: 39959-54-1.mol

Synonyms:3-Bromobenzylamine hydrochloride;39959-54-1;(3-bromophenyl)methanamine Hydrochloride;3-Bromobenzylamine HCl;3-Bromobenzyl amine HCl;3-Bromobenzylamine, HCl;(3-bromophenyl)methanamine;hydrochloride;Benzenemethanamine, 3-bromo-, hydrochloride;3-Bromobenzylaminehydrochloride;MFCD00012856;(3-Bromophenyl)methanaminehydrochloride;3-Bromo-benzylamine HCl salt;CHEMBL13658;SCHEMBL302987;(3-Bromophenyl)Methanamine HCl;3-Bromo-benzylamine hydrochloride;DTXSID10369312;UGEQUCUBWNAUJS-UHFFFAOYSA-N;STR04946;AKOS002331476;3-Bromobenzylamine hydrochloride, 96%;PS-7818;[(3-bromophenyl)methyl]amine hydrochloride;1-(3-bromophenyl)methanamine hydrochloride;1-(3-bromophenyl) methanamine hydrochloride;B1989;FT-0615213;EN300-60157;Z1262246228

Chemical Property of 3-Bromobenzylamine hydrochloride

Chemical Property:

• Appearance/Colour: white to very slightly yellow crystlline powder
• Vapor Pressure: 2 mm Hg ( 0 °C)
• Melting Point: 218-221 °C(lit.)
• Boiling Point: 244.5 °C at 760 mmHg
• Flash Point: 104.3 °C
• PSA: 26.02000
• LogP: 3.41010
• Storage Temp.: Inert atmosphere,Room Temperature
• Sensitive.: Hygroscopic
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 220.96069
• Heavy Atom Count: 10
• Complexity: 85

Purity/Quality:

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

3-Bromobenzylamine Hydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-21/22
• Safety Statements: 26-37/39-36/37/39-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Br)CN.Cl

Technology Process of 3-Bromobenzylamine hydrochloride

There total 2 articles about 3-Bromobenzylamine 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: 99.0%

3-cyanobromobenzene (6952-59-6) → 3-bromobenzylamine hydrochloride (39959-54-1)

Guidance literature:

3-cyanobromobenzene; With [2,6-η6:η1-bis(2,4,6-trimethylphenyl)phenylthiolato]triethylphosphineruthenium(II)tetrakis[3,5-bis(trifluoromethyl)phenyl]borate; diethylphenylsilane; at 20 ℃; for 18h; Glovebox; Inert atmosphere;

With hydrogenchloride; In diethyl ether; at 20 ℃; for 1h; Glovebox; Inert atmosphere;

DOI:10.1055/s-0036-1588441

Reference yield:

3-bromobenzyl chloride (932-77-4) → 3-bromobenzylamine hydrochloride (39959-54-1)

Guidance literature:

With hydrogenchloride; hexamethylenetetramine; Multistep reaction;

DOI:10.1002/recl.19921110103

Reference yield: 100.0%

di-tert-butyl dicarbonate (24424-99-5) + 3-bromobenzylamine hydrochloride (39959-54-1) → t-butyl N-(3-bromobenzyl)carbamate (171663-13-1)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 16h;

upstream raw materials:

3-bromobenzyl chloride

3-cyanobromobenzene

Downstream raw materials:

1-(3-bromo-benzyl)-biguanide

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

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

N-<(3-bromo-benzylcarbamoyl)-methyl>-3-(6-bromo-3H-indol-3-yl)-propionamide

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.