1,2-Benzisothiazole-3-carboxylic acid

Base Information

• Chemical Name: 1,2-Benzisothiazole-3-carboxylic acid
• CAS No.: 40991-34-2
• Molecular Formula: C8H5NO2S
• Molecular Weight: 179.199
• Hs Code.: 2934999090
• European Community (EC) Number: 829-874-9
• DSSTox Substance ID: DTXSID10193992
• Nikkaji Number: J124.214H
• Wikidata: Q83066719
• Mol file: 40991-34-2.mol

Synonyms:1,2-Benzisothiazole-3-carboxylic acid;40991-34-2;1,2-benzothiazole-3-carboxylic acid;BENZO[D]ISOTHIAZOLE-3-CARBOXYLIC ACID;BRN 0136252;Acido 3-benzisotiazolcarbossilic;Acido 3-benzisotiazolcarbossilic [Italian];2-27-00-00378 (Beilstein Handbook Reference);benzo(d)isothiazole-3-carboxylic acid;ChemDiv3_012970;SCHEMBL260433;3-Carboxy-1,2-benzisothiazole;3-Benzisothiazolecarboxylic acid;benzisothiazole-3-carboxylic acid;DTXSID10193992;HMS1509N12;MFCD01658903;AKOS006275899;AB09662;1,2-benzisothiazol-3-ylcarboxylic acid;LS-33557;E73611;EN300-160657;1,2-benzisothiazole-3-carboxylic acid, AldrichCPR;F8886-2549;Z1198157386

Chemical Property of 1,2-Benzisothiazole-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 0.00189mmHg at 25°C
• Boiling Point: 279.7°Cat760mmHg
• PKA: 0.95±0.10(Predicted)
• Flash Point: 122.9°C
• PSA: 78.43000
• Density: 1.508g/cm³
• LogP: 1.99450
• Storage Temp.: 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 179.00409958
• Heavy Atom Count: 12
• Complexity: 198

Purity/Quality:

97% ^*data from raw suppliers

1,2-benzothiazole-3-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=NS2)C(=O)O

Technology Process of 1,2-Benzisothiazole-3-carboxylic acid

There total 5 articles about 1,2-Benzisothiazole-3-carboxylic 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: 96.0%

1,2-benzisothiazole-3-carboxamide (16807-21-9) → 1,2-benzisothiazole-3-carboxylic acid (40991-34-2)

Guidance literature:

With sodium hydroxide;

Reference yield:

thiophenol (108-98-5) → 1,2-benzisothiazole-3-carboxylic acid (40991-34-2)

Guidance literature:

Multi-step reaction with 3 steps

1: aluminium trichloride / dichloromethane

2: ammonium hydroxide; dihydrogen peroxide

3: sodium hydroxide

With ammonium hydroxide; sodium hydroxide; dihydrogen peroxide; aluminium trichloride; In dichloromethane;

Reference yield:

Chloro-oxo-thioacetic acid S-phenyl ester (215245-36-6) → 1,2-benzisothiazole-3-carboxylic acid (40991-34-2)

Guidance literature:

Multi-step reaction with 3 steps

1: aluminum (III) chloride / dichloromethane / 1.5 h / 0 - 40 °C

2: dihydrogen peroxide; ammonium hydroxide / 2 h / 5 - 10 °C

3: sodium hydroxide / 1 h / 100 °C

With aluminum (III) chloride; ammonium hydroxide; dihydrogen peroxide; sodium hydroxide; In dichloromethane;

upstream raw materials:

1,2-benzisothiazole-3-carboxamide

benzo-[b]thiophene-2,3-dione

thiophenol

Chloro-oxo-thioacetic acid S-phenyl ester

Downstream raw materials:

benzo[d]isothiazole-3-carboxylic acid 2-cyclohexylamino-ethylamide

[5-chloro-2-fluoro-4-(benzo[d]-3-isothiazolylcarboxamido)phenyl]acetic acid

benzo[d]isothiazole-3-carboxylic acid [(1S,3S,5S)-2-(2-amino-5-m-tolyl-thiazole-4-carbonyl)-2-aza-bicyclo[3.1.0]hex-3-ylmethyl]-amide

C₂₄H₂₅ClN₂O₃S