Cresol red - indicator , CAS No.1733-12-6

CAS: 1733-12-6 Cat. No.: C100242 Molecular Weight: 382.43 Beilstein Registry Number: 343399 EC Number: 217-064-2

GRADE & PURITY Indicator

Synonyms

AKOS000813825 | NSC7224 | NSC-7224 | Cresol red indicator | D89243 | BS-43766 | CresolRed | FT-0640840 | CRESOL RED [MI] | Cresol red, indicator grade, Dye content 95 % | 3,3-bis(4-hydroxy-5-methylphenyl)-2,1lambda(6)-benzoxathiole-1,1(3H)-dione | 4,4'-(1

Storage

Room temperature

Shipped In

Normal

Overview

Cresol Red, also known as o-cresol red, belongs to the phthalein and sulphonphthalein group of dyes. Cresol red changes color from orange to yellow at pH between 0.2-1.8 and yellow to violet at pH between 7.0-8.8. In alkaline solutions, cresol red is present as a hydrophilic dianion. The dianion is small and is violet in color, possessing a larger conjugated system than the yellow hydroxyquinone.

Specifications

Synonyms

AKOS000813825 | NSC7224 | NSC-7224 | Cresol red indicator | D89243 | BS-43766 | CresolRed | FT-0640840 | CRESOL RED [MI] | Cresol red, indicator grade, Dye content 95 % | 3, 3-bis(4-hydroxy-5-methylphenyl)-2, 1lambda(6)-benzoxathiole-1, 1(3H)-dione | 4, 4'-(1

Specifications & Purity

indicator

Storage

Room temperature

Shipped In

Normal

Grade

Indicator

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4)O)C)O
• IUPAC Name: 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-methylphenol
• InChIKey: OBRMNDMBJQTZHV-UHFFFAOYSA-N
• INCHI: 1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3
• Isomeric SMILES: CC1=C(C=CC(=C1)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C=C4)O)C)O
• WGK Germany: 3
• Molecular Weight: 382.43
• Beilstein: 343399
• Reaxy-Rn: 343399
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=343399&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 Ortho cresols Toluenes 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 - O-cresol - 1-hydroxy-2-unsubstituted benzenoid - Toluene - 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: polyphenol - arenesulfonate ester - 2,1-benzoxathiole - sultone

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

• Sensitivity: Moisture sensitive.
• Melt Point(°C): 290 °C
• Molecular Weight: 382.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 382.087 Da
• Monoisotopic Mass: 382.087 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 615.000
• 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

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