4-(1H-1,2,3-benzotriazol-1-ylmethyl)benzoic acid

Base Information

• Chemical Name: 4-(1H-1,2,3-benzotriazol-1-ylmethyl)benzoic acid
• CAS No.: 502649-51-6
• Molecular Formula: C₁₄H₁₁N₃O₂
• Molecular Weight: 253.26
• European Community (EC) Number: 899-574-0
• Mol file: 502649-51-6.mol

Synonyms:4-(1H-1,2,3-benzotriazol-1-ylmethyl)benzoic acid;502649-51-6;4-(benzotriazol-1-ylmethyl)benzoic Acid;4-[(1H-1,2,3-benzotriazol-1-yl)methyl]benzoic acid;4-((1H-benzo[d][1,2,3]triazol-1-yl)methyl)benzoic acid;MFCD07348585;AKOS009031239;CCG-291111;VS-10005;CS-0234850;EN300-14835;4-(1H-1,2,3-benzotriazol-1-ylmethyl)benzoicacid;Z104520988;4-(1H-1,2,3-benzotriazol-1-ylmethyl)benzoic acid, AldrichCPR

Chemical Property of 4-(1H-1,2,3-benzotriazol-1-ylmethyl)benzoic acid

Chemical Property:

• Melting Point: 143-145 °C
• Boiling Point: 519.5±43.0 °C(Predicted)
• Density: 1.35±0.1 g/cm3(Predicted)
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 253.085126602
• Heavy Atom Count: 19
• Complexity: 329

Purity/Quality:

≥99% ^*data from raw suppliers

4-(1H-1,2,3-BENZOTRIAZOL-1-YLMETHYL)BENZOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=NN2CC3=CC=C(C=C3)C(=O)O

Technology Process of 4-(1H-1,2,3-benzotriazol-1-ylmethyl)benzoic acid

There total 2 articles about 4-(1H-1,2,3-benzotriazol-1-ylmethyl)benzoic acid 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: 79.0%

2-(trimethylsilyl)phenyl trifluoromethanesulfonate (88284-48-4) + (4-azidomethyl)benzoic acid (79584-03-5) → 4-((1H-benzo[d][1,2,3]triazol-1-yl)methyl)benzoic acid (502649-51-6)

Guidance literature:

With potassium fluoride; 18-crown-6 ether; In acetonitrile; at 125 ℃; for 0.166667h; under 12929 Torr; Microwave irradiation;

DOI:10.1016/j.tetlet.2009.06.004

Reference yield: 71.0%

4-bromomethylbenzoic Acid (6232-88-8) + 2-(trimethylsilyl)phenyl trifluoromethanesulfonate (88284-48-4) → 4-((1H-benzo[d][1,2,3]triazol-1-yl)methyl)benzoic acid (502649-51-6)

Guidance literature:

4-bromomethylbenzoic Acid; With sodium azide; 18-crown-6 ether; In acetonitrile; at 125 ℃; for 0.166667h; under 12929 Torr; Microwave irradiation;

2-(trimethylsilyl)phenyl trifluoromethanesulfonate; With potassium fluoride; 18-crown-6 ether; In acetonitrile; at 125 ℃; for 0.166667h; under 12929 Torr; Microwave irradiation;

DOI:10.1016/j.tetlet.2009.06.004

upstream raw materials:

4-bromomethylbenzoic Acid

2-(trimethylsilyl)phenyl trifluoromethanesulfonate

(4-azidomethyl)benzoic acid