Thymol blue sodium salt - AR , CAS No.62625-21-2

CAS: 62625-21-2 Cat. No.: T106064 Molecular Weight: 488.57 Beilstein Registry Number: 3861515 EC Number: 263-650-6 PubChem CID: 23692293

GRADE & PURITY AR

Synonyms

Sodium hydrogen 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)phenolate) S,S-dioxide | ThymolBluesodiumsalt | D92222 | AKOS027250855 | Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)-, monosodium

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Sodium hydrogen 4, 4'-(3H-2, 1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)phenolate) S, S-dioxide | ThymolBluesodiumsalt | D92222 | AKOS027250855 | Phenol, 4, 4'-(1, 1-dioxido-3H-2, 1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)-, monosodium

Specifications & Purity

AR

Biochemical and Physiological Mechanisms

pH indicator with visual transition intervals of pH 1.2 (red) to pH 2.8 (yellow), and pH 8.0 (yellow) to pH 9.2 (blue).

Storage

Room temperature

Shipped In

Normal

Grade

AR

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Names and Identifiers

• Pubchem Sid: 488200559
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200559
• 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.[Na+]
• IUPAC Name: sodium;4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenolate
• InChIKey: BAVBEHWEOJMHDS-UHFFFAOYSA-M
• INCHI: 1S/C27H30O5S.Na/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;/q;+1/p-1
• 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.[Na+]
• WGK Germany: 3
• PubChem CID: 23692293
• Molecular Weight: 488.57
• Beilstein: 3861515
• Reaxy-Rn: 7405682

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 Aromatic monoterpenoids Bicyclic monoterpenoids Phenylpropanes Benzoxathioles Cumenes Meta cresols Toluenes Phenoxides 1-hydroxy-2-unsubstituted benzenoids Organosulfonic acid esters Oxacyclic compounds Organic oxides Organic sodium salts Organooxygen compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Benzofuranone - Bicyclic monoterpenoid - Monoterpenoid - Phthalide - Benzoxathiole - Cumene - Phenylpropane - M-cresol - Toluene - Phenoxide - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Organosulfonic acid ester - Monocyclic benzene moiety - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic alkali metal salt - Oxacycle - Organic sodium salt - Organic salt - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - 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): 283-285°C
• Molecular Weight: 488.600 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 488.163 Da
• Monoisotopic Mass: 488.163 Da
• Topological Polar Surface Area: 95.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 795.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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