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

CAS: 76-61-9 Cat. No.: T299395 Summenformel: C₂₇H₃₀O₅S Molekulargewicht: 466.59 Beilstein Registry Number: 368036 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

indicator

Storage

Room temperature

Verschickt in

Normal

Note

Indikator

Namen und Kennungen

Kanonisches Lächeln

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

Isomere 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 Deutschland

3

RTECS

XP2575000

PubChem CID

65565

Molekulargewicht

466.59

Beilstein

368036

Reaxy-Rn

368036

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 200-202°C
• Molekulargewicht: 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

Häufig gestellte Fragen

What does indicator mean?

indicator is a defined analytical purity tier suitable for quantitative analytical methods. It specifies a minimum assay percentage, controlled limits on common impurities (water, heavy metals, residue on ignition), and lot-to-lot consistency. indicator is one of several purity tiers — choose based on the sensitivity and regulatory requirements of your method.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 76-61-9, the molecular formula is C27H30O5S, and the molecular weight is 466.59 g/mol. InChIKey PRZSXZWFJHEZBJ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.