4-benzothiazol-2-ylbenzoic Acid

Base Information

• Chemical Name: 4-benzothiazol-2-ylbenzoic Acid
• CAS No.: 2182-78-7
• Molecular Formula: C14H9 N O2 S
• Molecular Weight: 255.297
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID00359626
• Nikkaji Number: J3.180.713A
• Wikidata: Q82140918
• Mol file: 2182-78-7.mol

Synonyms:4-benzothiazol-2-ylbenzoic Acid;2182-78-7;4-(1,3-benzothiazol-2-yl)benzoic acid;4-(benzo[d]thiazol-2-yl)benzoic acid;4-Benzothiazol-2-yl-benzoic acid;4-(benzothiazol-2-yl)benzoic acid;2-(4-Carboxyphenyl)benzothiazole;SCHEMBL505728;DTXSID00359626;PZLVNQBPCDMJFR-UHFFFAOYSA-N;HMS1591L05;4-(benzo[d]thiazol-2-yl)benzoicacid;AKOS000104715;BB 0244255

Chemical Property of 4-benzothiazol-2-ylbenzoic Acid

Chemical Property:

• Boiling Point: 465.0±47.0 °C(Predicted)
• PKA: 3.91±0.10(Predicted)
• PSA: 78.43000
• Density: 1.386±0.06 g/cm3(Predicted)
• LogP: 3.66150
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 255.03539970
• Heavy Atom Count: 18
• Complexity: 315

Purity/Quality:

99% ^*data from raw suppliers

4-(Benzo[d]thiazol-2-yl)benzoicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)C(=O)O

Technology Process of 4-benzothiazol-2-ylbenzoic Acid

There total 9 articles about 4-benzothiazol-2-ylbenzoic 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: 82.0%

4-Carboxybenzaldehyde (619-66-9) + 2-amino-benzenethiol (137-07-5) → 4-(1,3-benzothiazol-2-yl)benzoic acid (2182-78-7)

Guidance literature:

In dimethyl sulfoxide; at 145 ℃; for 3.5h;

DOI:10.1039/b516032d

Reference yield: 76.0%

C10H11NO4 (1431880-66-8) + 2-amino-benzenethiol (137-07-5) → 4-(1,3-benzothiazol-2-yl)benzoic acid (2182-78-7)

Guidance literature:

With boron trifluoride diethyl etherate; In 1,4-dioxane; at 20 - 100 ℃; Inert atmosphere;

DOI:10.1016/j.tetlet.2013.03.075

Reference yield: 74.0%

2-(4'-cyanophenyl)benzothiazole (17930-02-8) → 4-(1,3-benzothiazol-2-yl)benzoic acid (2182-78-7)

Guidance literature:

With sulfuric acid; water; at 140 ℃; for 5h;

DOI:10.1007/s11164-015-2100-8

upstream raw materials:

terephthaloyl chloride

2-amino-benzenethiol

2-(4-methoxycarbonylphenyl)benzothiazole

4-Carboxybenzaldehyde

Downstream raw materials:

4-benzothiazol-2-yl-benzoyl chloride

2-(4-carboxyphenyl)-6-nitrobenzothiazole

4-benzothiazol-2-yl-benzoic acid ethyl ester