Benzotriazol-2-yl-acetic acid

Base Information

• Chemical Name: Benzotriazol-2-yl-acetic acid
• CAS No.: 4144-68-7
• Molecular Formula: C8H7N3O2
• Molecular Weight: 177.162
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID80349409
• Nikkaji Number: J1.577.547E
• Wikidata: Q82124595
• ChEMBL ID: CHEMBL1711996
• Mol file: 4144-68-7.mol

Synonyms:4144-68-7;Benzotriazol-2-yl-acetic acid;2H-1,2,3-BENZOTRIAZOL-2-YLACETIC ACID;2-carboxymethyl-2h-benzotriazole;2-(2H-Benzo[d][1,2,3]triazol-2-yl)acetic acid;1,2,3-benzotriazol-2-ylacetic acid;2-(2H-1,2,3-Benzotriazol-2-Yl)Acetic Acid;2-(benzotriazol-2-yl)acetic acid;2H-Benzotriazole-2-acetic acid;2H-1,2,3-Benzotriazole-2-acetic acid;ChemDiv2_000681;2-benzotriazolylacetic acid;Benzotriazol-2-ylacetic acid;Oprea1_145866;Oprea1_739374;MLS000032687;SCHEMBL6890198;CHEMBL1711996;2H-benzotriazol-2-ylacetic acid;DTXSID80349409;HMS1370O21;HMS2412N11;KUC112599N;MFCD01812492;STK675971;2-(2H-benzotriazol-2-yl)acetic acid;AKOS000301305;FS-5223;KSC-315-087-;SMR000010200;CS-0208430;EU-0071004;FT-0677190;D84581;EN300-754725;2H-1,2,3-Benzotriazol-2-ylacetic acid, AldrichCPR;F0908-0285

Chemical Property of Benzotriazol-2-yl-acetic acid

Chemical Property:

• Vapor Pressure: 2.68E-07mmHg at 25°C
• Melting Point: 226-228 °C(Solv: water (7732-18-5))
• Boiling Point: 405.3°C at 760 mmHg
• PKA: 2.85±0.10(Predicted)
• Flash Point: 198.9°C
• PSA: 68.01000
• Density: 1.48g/cm³
• LogP: 0.51590
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 177.053826475
• Heavy Atom Count: 13
• Complexity: 196

Purity/Quality:

97% ^*data from raw suppliers

1,2,3-Benzotriazol-2-ylaceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 41
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=NN(N=C2C=C1)CC(=O)O

Technology Process of Benzotriazol-2-yl-acetic acid

There total 2 articles about Benzotriazol-2-yl-acetic 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:

1,2,3-Benzotriazole (95-14-7,27556-51-0) + chloroacetic acid (79-11-8) → 2H-benzotriazol-2-yl-acetic acid (4144-68-7) + 2-(1H-1,2,3-benzotriazol-1-yl)acetic acid (4144-64-3)

Guidance literature:

With sodium hydroxide; In water; for 5h; Overall yield = 7.2 g;

Reference yield:

1,2,3-Benzotriazole (95-14-7,27556-51-0) + chloroacetic acid ethyl ester (105-39-5) → 2H-benzotriazol-2-yl-acetic acid (4144-68-7) + 2-(1H-1,2,3-benzotriazol-1-yl)acetic acid (4144-64-3)

Guidance literature:

1,2,3-Benzotriazole; chloroacetic acid ethyl ester; With sodium hydride; In N,N-dimethyl-formamide; acetonitrile;

With sodium hydroxide; Title compound not separated from byproducts;

DOI:10.1016/S0960-894X(03)00383-4

Reference yield:

2H-benzotriazol-2-yl-acetic acid (4144-68-7) → 4-(5-Benzotriazol-2-yl-pyrimidin-2-yl)-phenylamine

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) POCl₃ / 1.) 0 deg C, 1 h, 2.) 80 deg C, 16 h

2: 65 percent / pyridine / 2 h / Heating

With pyridine; trichlorophosphate;

DOI:10.1016/0040-4020(96)00895-2

upstream raw materials:

1,2,3-Benzotriazole

chloroacetic acid ethyl ester

chloroacetic acid

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