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

CAS: 115-41-3 Cat. No.: P105016 Molecular Weight: 386.38 Beilstein Registry Number: 353938 EC Number: 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

Overview

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

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

Specifications & Purity

indicator

Storage

Argon charged, Room temperature

Shipped In

Normal

Grade

Indicator

Names and Identifiers

• Pubchem Sid: 504754110
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754110
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)O)O
• WGK Germany: 3
• Molecular Weight: 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
    • 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 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
• 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

• Solubility: Soluble in water (60 mg/ml), ethylene glycol monomethyl ether (60 mg/ml), and ethanol (8 mg/ml).
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 185°C
• Molecular Weight: 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

References

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