Xylenol Blue Indicator - 0.05% , CAS No.125-31-5

CAS: 125-31-5 Cat. No.: X299243 Summenformel: C₂₃H₂₂O₅S Molekulargewicht: 410.48 Beilstein Registry Number: 363132 EG-Nummer: 204-736-5 PubChem CID: 67172

GRADE & PURITY 0.05%

Synonyms

X0026 | X-6800 | NCGC00091153-01 | starbld0016709 | XYLENOL BLUE, P- | 1,4-dimethyl-5-hydroxybenzenesulfonephthalein | XYLENOL BLUE [MI] | CAS-125-31-5 | Xylenol Blue | SCHEMBL62880 | X0016 | D92792 | Tox21_303062 | NCGC00256968-01 | p-Xylenesulfonephthal

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

X0026 | X-6800 | NCGC00091153-01 | starbld0016709 | XYLENOL BLUE, P- | 1,4-dimethyl-5-hydroxybenzenesulfonephthalein | XYLENOL BLUE [MI] | CAS-125-31-5 | Xylenol Blue | SCHEMBL62880 | X0016 | D92792 | Tox21_303062 | NCGC00256968-01 | p-Xylenesulfonephthal

Spezifikationen & Reinheit

0.05%

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

Kanonisches Lächeln

CC1=CC(=C(C=C1O)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C=C(C(=C4)C)O)C

IUPAC Name

4-[3-(4-hydroxy-2,5-dimethylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,5-dimethylphenol

InChIKey

MGUKYHHAGPFJMC-UHFFFAOYSA-N

INCHI

1S/C23H22O5S/c1-13-11-20(24)15(3)9-18(13)23(19-10-16(4)21(25)12-14(19)2)17-7-5-6-8-22(17)29(26,27)28-23/h5-12,24-25H,1-4H3

Isomere SMILES

CC1=CC(=C(C=C1O)C)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C=C(C(=C4)C)O)C

WGK Deutschland

3

PubChem CID

67172

Molekulargewicht

410.48

Beilstein

363132

Reaxy-Rn

363132

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 p-Xylenols Benzoxathioles p-Xylenes Ortho cresols Meta cresols 1-hydroxy-2-unsubstituted benzenoids Organosulfonic acid esters Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Phthalide - Benzoxathiole - P-xylenol - Xylenol - P-xylene - Xylene - M-cresol - O-cresol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - 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

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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Lymphoblastoid cell (5959 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

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lef Anthrax lethal factor (7585 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 212°C
• Molekulargewicht: 410.500 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 410.119 Da
• Monoisotopic Mass: 410.119 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 671.000
• 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

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 125-31-5, the molecular formula is C23H22O5S, and the molecular weight is 410.48 g/mol. InChIKey MGUKYHHAGPFJMC-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.