2,5-Dimercaptoterephthalic acid

Base Information

• Chemical Name: 2,5-Dimercaptoterephthalic acid
• CAS No.: 25906-66-5
• Molecular Formula: C8H6 O4 S2
• Molecular Weight: 230.265
• Hs Code.: 2930909090
• European Community (EC) Number: 247-330-3
• UNII: DX88CHD4DD
• DSSTox Substance ID: DTXSID20180575
• Nikkaji Number: J287.354K
• Wikidata: Q83051136
• Mol file: 25906-66-5.mol

Synonyms:2,5-Dimercaptoterephthalic acid;25906-66-5;2,5-bis(sulfanyl)terephthalic acid;1,4-Benzenedicarboxylic acid, 2,5-dimercapto-;EINECS 247-330-3;2,5-Disulfanylterephthalic acid;DX88CHD4DD;YSWG190;SCHEMBL939857;2,5-Dimercaptoterephthalicacid;C8H6O4S2;DTXSID20180575;2,5-Disulfanylterephthalic acid #;C8-H6-O4-S2;Terephthalic acid, 2,5-dimercapto-;MFCD23160366;BS-51879;2,5-Dimercapto-1,4-benzenedicarboxylic acid;CS-0110742;10.14272/YYGZWQNDFRCZIF-UHFFFAOYSA-N;2,5-disulfhydrylbenzene-1,4-dicarboxylic acid;E77129;doi:10.14272/YYGZWQNDFRCZIF-UHFFFAOYSA-N;2,5-DISULFANYLBENZENE-1,4-DICARBOXYLIC ACID

Chemical Property of 2,5-Dimercaptoterephthalic acid

Chemical Property:

• Vapor Pressure: 1.38E-09mmHg at 25°C
• Boiling Point: 468.7°Cat760mmHg
• PKA: 2.59±0.36(Predicted)
• Flash Point: 237.3°C
• PSA: 152.20000
• Density: 1.648g/cm³
• LogP: 1.66040
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 229.97075102
• Heavy Atom Count: 14
• Complexity: 230

Purity/Quality:

98%,99%, ^*data from raw suppliers

2,5-Dimercaptoterephthalic acid ≥97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C(=CC(=C1S)C(=O)O)S)C(=O)O

Technology Process of 2,5-Dimercaptoterephthalic acid

There total 6 articles about 2,5-Dimercaptoterephthalic 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: 95.0%

2,5-bis(dimethylthiocarbamoylsulfanyl)terephthalic acid diethyl ester (25906-67-6) → 2,5-disulfhydrylbenzene-1,4-dicarboxylic acid (25906-66-5)

Guidance literature:

With potassium hydroxide; In ethanol; water; for 3h; Heating;

DOI:10.1021/ja062536b

Reference yield: 88.0%

2,5-bis(dimethylthiocarbamoylsulfanyl)terephthalic acid diethyl ester (25902-98-1) → 2,5-disulfhydrylbenzene-1,4-dicarboxylic acid (25906-66-5)

Guidance literature:

With potassium hydroxide; In ethanol; water; Inert atmosphere; Reflux;

DOI:10.1021/acs.joc.5b02605

Reference yield:

2,5-bis(methylthioaminomesyl)terephthalic acid diethyl ester → 2,5-disulfhydrylbenzene-1,4-dicarboxylic acid (25906-66-5)

Guidance literature:

With potassium hydroxide; In ethanol; water; at 85 ℃; for 3h; Inert atmosphere;

upstream raw materials:

2,5-bis(dimethylthiocarbamoylsulfanyl)terephthalic acid diethyl ester

diethyl 2,5-(dihydroxy)terephthalate

2,5-bis(dimethylthiocarbamoyloxy)terephthalic acid diethyl ester

2,5-bis(dimethylthiocarbamoylsulfanyl)terephthalic acid diethyl ester

Downstream raw materials:

3,3'-dithiobis-benzoic acid

Refernces

• 1、 -. "CO and drug release synergistic therapeutic agent as well as preparation method and application thereof". Paragraph 0047; 0049. . Retrieved 2021/10/20.
• 2、 -. "Zirconium-based sulfonic metal-organic framework and its manufauring process". Paragraph 0062; 0063; 0064; 0066; 0067; 0068. . Retrieved 2017/06/02.