4-(Aminomethyl)benzoic acid hydrochloride

Base Information

• Chemical Name: 4-(Aminomethyl)benzoic acid hydrochloride
• CAS No.: 67688-72-6
• Molecular Formula: C8H9 N O2 . Cl H
• Molecular Weight: 187.626
• European Community (EC) Number: 266-903-9
• DSSTox Substance ID: DTXSID10217980
• Mol file: 67688-72-6.mol

Synonyms:4-(Aminomethyl)benzoic acid hydrochloride;67688-72-6;4-(aminomethyl)benzoic acid;hydrochloride;4-(Aminomethyl)benzoic acid HCl;EINECS 266-903-9;SCHEMBL1206230;DTXSID10217980;4-carboxy-benzylamine hydrochloride;4-aminomethylbenzoic acid hydrochloride;AKOS025397165;4-(aminomethyl)-benzoate hydrochloride salt

Chemical Property of 4-(Aminomethyl)benzoic acid hydrochloride

Chemical Property:

• Vapor Pressure: 0.00011mmHg at 25°C
• Melting Point: 134-136 °C
• Boiling Point: 323.1°Cat760mmHg
• Flash Point: 149.2°C
• PSA: 63.32000
• Density: g/cm³
• LogP: 2.34580
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 187.0400063
• Heavy Atom Count: 12
• Complexity: 139

Purity/Quality:

99% ^*data from raw suppliers

4-(Aminomethyl)benzoic acid hydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CN)C(=O)O.Cl

Technology Process of 4-(Aminomethyl)benzoic acid hydrochloride

There total 2 articles about 4-(Aminomethyl)benzoic acid 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: 62.9%

4-(hydroxyiminomethyl)benzoic acid methyl ester (53148-13-3) → 4-aminomethyl-benzoic acid ; hydrochloride (67688-72-6)

Guidance literature:

4-(hydroxyiminomethyl)benzoic acid methyl ester; With water; hydrogen; at 45 ℃; for 4h; under 7355.72 Torr;

With hydrogenchloride; In water; pH=4.5;

Reference yield:

methyl 4-formylbenzoate (1571-08-0) → 4-aminomethyl-benzoic acid ; hydrochloride (67688-72-6)

Guidance literature:

Multi-step reaction with 2 steps

1.1: hydroxylamine hydrochloride / 5%-palladium/activated carbon / water; methanol / 2 h / 25 - 35 °C

1.2: pH 7.5 - 8

2.1: hydrogen; sodium hydroxide / 5%-palladium/activated carbon / water / 4 h / 45 °C / 7355.72 Torr

With hydroxylamine hydrochloride; hydrogen; sodium hydroxide; 5%-palladium/activated carbon; In methanol; water;

Reference yield: 72.0%

dihydroxyacetone (96-26-4,26776-70-5) + potassium thioacyanate (333-20-0) + 4-aminomethyl-benzoic acid ; hydrochloride (67688-72-6) → 1-(4-carboxybenzyl)-5-hydroxymethyl-2-mercaptoimidazole (470690-98-3)

Guidance literature:

With acetic acid; In butan-1-ol; for 72h;

DOI:10.1002/jhet.5570390221

upstream raw materials:

4-(hydroxyiminomethyl)benzoic acid methyl ester

methyl 4-formylbenzoate

Downstream raw materials:

1-(4-carboxybenzyl)-5-hydroxymethyl-2-mercaptoimidazole

(S)-4-((3-(benzyloxycarbonylamino)-2,5-dioxopyrrolidin-1-yl)methyl)benzoic acid

1-(4-carboxybenzyl)-5-formyl-2-methylthioimidazole

4-(2-ethylsulfanyl-5-formyl-imidazol-1-ylmethyl)-benzoic acid

Refernces

• 1、 -. "PREPARATION METHOD OF 4-AMINOMETHYLBENZOIC ACID". Page/Page column 5. . Retrieved 2012/12/13.