Pyrocatechol violet - indicator , CAS No.115-41-3

CAS: 115-41-3 Cat. No.: P105016 Peso molecular: 386.38 Beilstein Registry Number: 353938 Número EC: 680-592-0

GRADE & PURITY Indicator

Synonyms

NSC 622476 | Pyrocatechinsulfonephthalein | FT-0623518 | MFCD00005868 | 3H-2, 3,3-bis(3,4-dihydroxyphenyl)-, 1,1-dioxide | AI3-63038 | P0569 | Pyrocatechol,4'-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide | 1, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis-, S

Storage

Argon charged,Room temperature

Shipped In

Normal

Descripción general

Pyrocatechol Violet is a complexometric indicator dye. This phthalein dye chelates metals to form blue to blue-violet complexs. It is also a pH indicator with a transition interval from 0 - 8 (red to violet). It is known to be unstable when alkaline. The stability is improved at a neutral pH. When the pH is between 2-7 the color may be yellow.
A complexometric indicator.

Specifications

Sinónimos

NSC 622476 | Pyrocatechinsulfonephthalein | FT-0623518 | MFCD00005868 | 3H-2, 3, 3-bis(3, 4-dihydroxyphenyl)-, 1, 1-dioxide | AI3-63038 | P0569 | Pyrocatechol, 4'-(3H-2, 1-benzoxathiol-3-ylidene)di-, S, S-dioxide | 1, 4, 4'-(3H-2, 1-benzoxathiol-3-ylidene)bis-, S

Especificaciones y pureza

indicator

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Grado

Indicator

Nombres e identificadores

• Pubchem Sid: 504754110
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754110
• Sonrisas canónicas: C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)O)O
• IUPAC Name: 4-[3-(3,4-dihydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]benzene-1,2-diol
• InChIKey: RRRCKIRSVQAAAS-UHFFFAOYSA-N
• INCHI: 1S/C19H14O7S/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,20-23H
• Isómeros SMILES: C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)O)O
• WGK Alemania: 3
• Peso molecular: 386.38
• Beilstein: 353938
• Reaxy-Rn: 353938
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=353938&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Benzoxathioles Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organosulfonic acid esters Benzene and substituted derivatives Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Phthalide - Benzoxathiole - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in water (60 mg/ml), ethylene glycol monomethyl ether (60 mg/ml), and ethanol (8 mg/ml).
• Sensibilidad: Moisture sensitive.
• Punto de fusión (°C): 185°C
• Peso molecular: 386.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 386.046 Da
• Monoisotopic Mass: 386.046 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 619.000
• 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

Referencias

1. Yiyang Guo, Yubin Ma, Xin Chen, Min Li, Xuehu Ma, Gang Cheng, Changying Xue, Yi Y. Zuo, Bingbing Sun.  (2023)  Mucus Penetration of Surface-Engineered Nanoparticles in Various pH Microenvironments.  ACS Nano,      [PMID:36719858] [10.1021/acsnano.2c11147]

2. Min Li, Fang Cheng, Changying Xue, Hanqi Wang, Chen Chen, Qiqi Du, Dan Ge, Bingbing Sun.  (2019)  Surface Modification of Stöber Silica Nanoparticles with Controlled Moiety Densities Determines Their Cytotoxicity Profiles in Macrophages.  LANGMUIR,      [PMID:31635450] [10.1021/acs.langmuir.9b02578]

3. 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]

4. Zhonghua Xue, Xiaoxia Fu, Honghong Rao, Mohammed Hassan Ibrahim, Lulu Xiong, Xiuhui Liu, Xiaoquan Lu.  (2017)  A colorimetric indicator-displacement assay for cysteine sensing based on a molecule-exchange mechanism.  TALANTA,      [PMID:28738639] [10.1016/j.talanta.2017.07.012]

5. Sihua Qian, Hengwei Lin.  (2014)  A facile approach to cross-reactive colorimetric sensor arrays: an application in the recognition of the 20 natural amino acids.  RSC Advances,  4  (56): (29581-29585).  [PMID:] [10.1039/C4RA05004E]

6. 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]

7. Zhenwu Liang, Yuelian Qin, Xinyu Zhong, Xiaolong Ma, Lijun Deng, Ziwei Zou, Linlin Feng, Ziping Pan, Shihan Pan, Mei Li, Zhiheng Su, Jinxia Wu.  (2025)  A smartphone-integrated paper-based colorimetric sensor array: Real-time detection and classification of flavonoids.  TALANTA,      [PMID:40164026] [10.1016/j.talanta.2025.128030]

8. Yao Chen, Yuan Li, Li-Lin Lin, Yue Liao, Huan Fang, Tong Wang.  (2024)  Intelligent identification of picking periods of Lu’an Guapian tea by an indicator displacement colorimetric sensor array combined with machine learning.  FOOD RESEARCH INTERNATIONAL,      [PMID:39277264] [10.1016/j.foodres.2024.114960]

9. Zhenhao Zhao, Junbo Hu, Huimin Cui, Tianrui Zhao, Yaping Liu, Zhengxuan Wang, Guiguang Cheng.  (2025)  Tyrosinase inhibition and enzyme kinetics red rice bran protein peptides: mechanism, identification, in silico exploration, and experimental validation.  Food Bioscience,      [PMID:] [10.1016/j.fbio.2025.106319]

10. Ming Chen, Qinglong Luo, Xiaolei Wang, Kaiyuan Shi.  (2026)  Electrolyte Engineering in Redox-Enhanced Electrochemical Capacitors with Zn Anodes: The Role of Colorimetric Indicators.  Nano-Micro Letters,      [PMID:41770466] [10.1007/s40820-026-02116-9]