Thymolblue-Phenolphthalein indicator - indicator , CAS No.76-61-9

CAS: 76-61-9 Cat. No.: T299395 Molecular Weight: 466.59 Beilstein Registry Number: 368036 EC Number: 200-973-3 PubChem CID: 65565

GRADE & PURITY Indicator

Synonyms

Thymol Bleu | Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)-, S,S-dioxide | E70392 | 4-[3-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-2-isopropyl-5-methyl-phenol | Q420396 | Thymolsulfonphtha

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Thymol Bleu | Phenol, 4, 4'-(3H-2, 1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)-, S, S-dioxide | E70392 | 4-[3-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-1, 1-dioxo-2, 1$l^{6}-benzoxathiol-3-yl]-2-isopropyl-5-methyl-phenol | Q420396 | Thymolsulfonphtha

Specifications & Purity

indicator

Storage

Room temperature

Shipped In

Normal

Grade

Indicator

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O
• IUPAC Name: 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenol
• InChIKey: PRZSXZWFJHEZBJ-UHFFFAOYSA-N
• INCHI: 1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3
• Isomeric SMILES: CC1=CC(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O
• WGK Germany: 3
• RTECS: XP2575000
• PubChem CID: 65565
• Molecular Weight: 466.59
• Beilstein: 368036
• Reaxy-Rn: 368036

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Bicyclic monoterpenoids Aromatic monoterpenoids Phenylpropanes Cumenes Benzoxathioles Meta cresols Toluenes 1-hydroxy-2-unsubstituted benzenoids Organosulfonic acid esters Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Benzofuranone - Bicyclic monoterpenoid - Monoterpenoid - Phthalide - Benzoxathiole - Cumene - Phenylpropane - M-cresol - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Benzenoid - Monocyclic benzene moiety - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Oxacycle - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 200-202°C
• Molecular Weight: 466.600 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 466.181 Da
• Monoisotopic Mass: 466.181 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 751.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Cuichuan Zhang, Zhiqiang Lu, Shu-Dong Jiang, Jiasheng Qian.  (2023)  Fabrication of poly(vinylidene fluoride)-based composite powder coating with enhanced adhesion performance.  JOURNAL OF APPLIED POLYMER SCIENCE,  141  (6): (e54918).  [PMID:] [10.1002/app.54918]

2. Tong Zhou, Jing Zhou, Qian Feng, Quanling Yang, Yongcan Jin, Dagang Li, Zhaoyang Xu, Chuchu Chen.  (2023)  Mechanically strong, hydrostable, and biodegradable all-biobased transparent wood films with UV-blocking performance.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:37977473] [10.1016/j.ijbiomac.2023.128188]

3. Zhang Lie-yuan, Liu Jie-guang, Han Ying, Zhang Shu-min, Jiang Long-fa, Zhan Chun-rui, Zeng Chen-hui, Wang Wen-jun.  (2023)  Determination of sodium bicarbonate in compositions of smoke-type fireworks based on automatic potentiometric setting dynamic pH titration method.  CHEMICAL PAPERS,      [PMID:] [10.1007/s11696-023-03099-2]

4. Yong Li, Pei Wang, Maoshuang Chen, Jinlin Chen, Wenjia Huang, Shuangfei Xiang, Shujun Zhao, Feiya Fu, Xiangdong Liu.  (2023)  A facile and scalable strategy for constructing Janus cotton fabric with persistent antibacterial activity.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:36889617] [10.1016/j.ijbiomac.2023.123946]

5. Cuichuan Zhang, Zhiqiang Lu, Bin Wu, Shu-Dong Jiang, Jiasheng Qian.  (2023)  Grafting of Maleic Anhydride onto Poly(vinylidene fluoride) Using Reactive Extrusion.  MOLECULES,  28  (5): (2246).  [PMID:36903492] [10.3390/molecules28052246]

6. Mengying Chen, Huaping Tan, Weijie Xu, Zijia Wang, Jinglei Zhang, Shengke Li, Tianle Zhou, Jianliang li, Xiaohong Niu.  (2022)  A self-healing, magnetic and injectable biopolymer hydrogel generated by dual cross-linking for drug delivery and bone repair.  Acta Biomaterialia,      [PMID:36152907] [10.1016/j.actbio.2022.09.036]

7. Zhenchao Lei, Ziyuan Huang, Yimin Lin, Yuwei Liu, Zhang Yan, Wenxiao Zheng, Huanxin Ma, Zhi Dang, Chunhua Feng.  (2022)  Boosting the oxidative capacity of the Fe(0)/O2 system via an air-breathing cathode.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:35999726] [10.1016/j.jhazmat.2022.129552]

8. Yu Wang, Xing-yi Huang, Joshua Aheto, Yi Ren, Xiaorui Zhang, Li Wang.  (2021)  Novel colorimetric sensor array for Chinese rice wine evaluation based on color reactions of flavor compounds.  JOURNAL OF FOOD PROCESS ENGINEERING,  44  (12): (e13889).  [PMID:] [10.1111/jfpe.13889]

9. Huize Luo, Hai Lan, Ruitao Cha, Xinning Yu, Pangye Gao, Pai Zhang, Chunliang Zhang, Lu Han, Xingyu Jiang.  (2021)  Dialdehyde Nanocrystalline Cellulose as Antibiotic Substitutes against Multidrug-Resistant Bacteria.  ACS Applied Materials & Interfaces,      [PMID:34282616] [10.1021/acsami.1c06308]

10. Ling Cai, Guangxue Chen, Bin Su, Minghui He.  (2021)  3D printing of ultra-tough, self-healing transparent conductive elastomeric sensors.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2021.130545]

11. Gao Junkai, Liu Yu, Li Xuebin, Yang Mouyuan, Wang Jinbao, Chen Yan.  (2020)  A promising and cost-effective biochar adsorbent derived from jujube pit for the removal of Pb(II) from aqueous solution.  Scientific Reports,  10  (1): (1-13).  [PMID:32366969] [10.1038/s41598-020-64191-1]

12. Jianye Ji, Xin Ge, Xiaoyan Pang, Ruoling Liu, Shuyi Wen, Jiaqi Sun, Weijie Liang, Jianfang Ge, Xunjun Chen.  (2019)  Synthesis and Characterization of Room Temperature Vulcanized Silicone Rubber Using Methoxyl-Capped MQ Silicone Resin as Self-Reinforced Cross-Linker.  Polymers,  11  (7): (1142).  [PMID:31277337] [10.3390/polym11071142]

13. Yixuan Pan, Maohua Yang, Mei Zhang, Mingyan Jia.  (2019)  Rapid discrimination of commercial American ginseng and Asian ginseng according to diols composition using a colorimetric sensor array.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2019.05.029]

14. Cui Zheng, Xueqin An, Tianxiang Yin.  (2017)  New metal-free catalytic degradation systems with carbon dots for thymol blue.  NEW JOURNAL OF CHEMISTRY,  41  (22): (13365-13369).  [PMID:] [10.1039/C7NJ02642K]

15. Kaiwen Mou, Juanjuan Li, Yunyun Wang, Ruitao Cha, Xingyu Jiang.  (2017)  2,3-Dialdehyde nanofibrillated cellulose as a potential material for the treatment of MRSA infection.  Journal of Materials Chemistry B,  5  (38): (7876-7884).  [PMID:32264389] [10.1039/C7TB01857F]

16. Yining Wu, Wenxia Chen, Mei Hu, Caili Dai, Mingwei Zhao, Long He.  (2017)  Application of Dispersed Particle Gel to Inhibit Surfactant Adsorption on Sand.  JOURNAL OF SURFACTANTS AND DETERGENTS,  20  (4): (863-871).  [PMID:] [10.1007/s11743-017-1965-5]

17. Maohua Yang, Liangli Li, Chunni Zhao, Mei Zhang, Mingyan Jia.  (2024)  A colorimetric sensor array for the rapid identification of benzylisoquinoline alkaloids and Coptidis Rhizoma based on urease inhibition.  FOOD CHEMISTRY,      [PMID:39755044] [10.1016/j.foodchem.2024.142610]

18. Yang Nana, Xiong Shanxin, Zhang Shuai, Lv Fengyan, Zhang Yukun, Wang Xiaoqin, Chu Jia, Li Zhen, Xu Jianwei.  (2024)  Acid deashing kinetics and alkali activation of carbon rich particles in coal gasification fine slag to prepare capacitor carbon.  IONICS,      [PMID:] [10.1007/s11581-024-05995-3]

19. Meng-Meng Du, Yuan-Cheng Wang, Bao-Chang Sun, Yong Luo, Liang-Liang Zhang, Guang-Wen Chu, Hai-Kui Zou.  (2025)  Biocatalytic kinetics of the reaction between CO2 and tertiary amine using carbonic anhydrase.  Chemical Engineering and Processing-Process Intensification,      [PMID:] [10.1016/j.cep.2025.110218]

20. Jiankun Cao, Yumo Chen, Hailiang Nie, Hongyuan Yan.  (2024)  Development of polyimide nanofiber aerogels with a 3D multi-level pore structure: A new sensor for colorimetric detection of breath acetone.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.154229]

21. Yongyi Yang, Rong Liu, Li Xie, Yang Li, Mengqi Chen, Huang Zhu, Qingqing Pan.  (2024)  Double-alternating injectable multifunctional hydrogel based on chitosan for skin wound repair.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:39645136] [10.1016/j.ijbiomac.2024.138413]

22. Meng-Meng Du, Bao-Chang Sun, Bei-Bei Wang, Yong Luo, Liang-Liang Zhang, Guang-Wen Chu, Hai-Kui Zou, Jian-Feng Chen.  (2024)  Kinetic study on the reaction between CO2 and tertiary amine catalyzed by zinc(II) aza-macrocyclic complexes.  AICHE JOURNAL,  70  (4): (e18366).  [PMID:] [10.1002/aic.18366]

23. Ruhao Gong, Haihui Chen, Xiuya Rao, Jihong Chi, Ziqi Zhang, Guiling Xu, Dandan Chen, Qiang Zhou, Ping Lu.  (2024)  Synthesis of Mn/Cu co-doping mesoporous carbon by template method for gas phase mercury removal.  FUEL,      [PMID:] [10.1016/j.fuel.2024.131127]

24. Ziting Bao, Sheng Lu, Duo Zhang, Guanyu Wang, Xiaolin Cui, Guozhen Liu.  (2024)  Wearable Microneedle Patch for Colorimetric Detection of Multiple Signature Biomarkers in vivo Toward Diabetic Diagnosis.  Advanced Healthcare Materials,      [PMID:38353398] [10.1002/adhm.202303511]

25. Junbo Chu, Songyi Lin, Xiuping Dong, Bo Liu, Haiyou Dong, Simin Zhang.  (2025)  Quality enhancement of batter-coated oysters via low temperature vacuum frying technique and machine learning-based prediction models for shelf life and quality dynamics.  FOOD CHEMISTRY,      [PMID:40652658] [10.1016/j.foodchem.2025.145496]

26. Kai Xu, Xuefeng Zhang, Ming Zhang, Lanhe Zhang, Zicheng Chen.  (2025)  Fabrication of pH-sensitive cellulose colorimetric papers for rapid detection of water content in transformer oil.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:40796044] [10.1016/j.ijbiomac.2025.146598]

27. Yanhong Wang, Wenze Guo, Jun Yue, Hero Jan Heeres, Ling Zhao, Zhenhao Xi.  (2025)  Experimental Study on the Synthesis of Biobased Poly(ethylene-2,5-furandicarboxylate) and Kinetic Modeling on the Esterification of 2,5-Furandicarboxylic Acid and Ethylene Glycol.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.5c02516]

28. Zhongyao Zhang, Hengyu Zhong, Yanjiao Xu, Mengbo Zhang, Haomiao Zhang, Jingdai Wang, Yongrong Yang.  (2025)  Impacts of Heat Treatment and Long-Term Storage on Methylaluminoxane Composition, Catalytic Activity, and Polyethylene Properties.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.5c01770]

29. Niu Jiajia, He Aimin, Gao Feng, Yu Zhenhua, Li Jiehui, Liu Yang, Hao Hongling, Chen Jingzheng, Zhang Fengmei, Chen Chen, Yue Liqing.  (2025)  Development of an NMR-based quantification method for the main components in VAE-type adhesives/emulsions.  BMC Chemistry,  19  (1): (1-10).  [PMID:40605034] [10.1186/s13065-025-01556-5]

30. Ruotong Yao, Chao Wang, Yunli Xu, Min Wu.  (2025)  High-Barrier Cellulose-Based Packaging Material for Enhanced Food Preservation with Visual Freshness Monitoring.  Journal of Bioresources and Bioproducts,      [PMID:] [10.1016/j.jobab.2025.11.003]

31. Qixian xie, Bowen Guo, Yichen Zhang, Tianze Yang, Chenfang Cui, Zhengliang Liu, Honglin Yao, Baili Li, Wurong Ren.  (2026)  Dual Mode in situ Monitoring of CO2 Conversion via pH indicator and UV Vis Spectroscopy.  iScience,      [PMID:41858897] [10.1016/j.isci.2026.115158]

32. Bailong Wang, Ru Jia, Wenjing Chen, Zebin Guo.  (2026)  Enzymatic debranching and high hydrostatic pressure synergistically enhance the encapsulation of conjugated linoleic acid in lotus seed starch microcapsules for oxidative stability.  LWT-FOOD SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.lwt.2026.119275]