Chlorophenol Red sodium salt - ≥70% , CAS No.123333-64-2

CAS: 123333-64-2 Cat. No.: C109485 Summenformel: C₁₉H₁₁Cl₂NaO₅S Molekulargewicht: 445.25 Beilstein Registry Number: 19(2)104 EG-Nummer: 626-934-4

GRADE & PURITY ≥70%

Synonyms

CPR | F14764 | YEA33364 | Chlorophenolredsodiumsalt,0.04%w/vaq.soln. | MFCD00151199 | sodium;2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenolate | sodium 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-3H-2,1-benzo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

CPR | F14764 | YEA33364 | Chlorophenolredsodiumsalt,0.04%w/vaq.soln. | MFCD00151199 | sodium;2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenolate | sodium 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-3H-2,1-benzo

Spezifikationen & Reinheit

≥70%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥70%

Namen und Kennungen

Pubchem Sid

488201598

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488201598

Kanonisches Lächeln

C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)Cl)C4=CC(=C(C=C4)[O-])Cl.[Na+]

IUPAC Name

sodium;2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate

InChIKey

YQDIGZFHHZGTEF-UHFFFAOYSA-M

INCHI

1S/C19H12Cl2O5S.Na/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19;/h1-10,22-23H;/q;+1/p-1

Isomere SMILES

C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)Cl)C4=CC(=C(C=C4)[O-])Cl.[Na+]

WGK Deutschland

3

Molekulargewicht

445.25

Beilstein

19(2)104

Reaxy-Rn

10227284

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 Benzoxathioles O-chlorophenols Phenoxides 1-hydroxy-2-unsubstituted benzenoids Chlorobenzenes Organosulfonic acid esters Aryl chlorides Oxacyclic compounds Organic metal halides Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic sodium salts Organochlorides Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Phthalide - Benzoxathiole - 2-halophenol - 2-chlorophenol - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Phenol - Phenoxide - Organosulfonic acid ester - Benzenoid - Monocyclic benzene moiety - Aryl chloride - Aryl halide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Organic alkali metal salt - Organic metal halide - Hydrocarbon derivative - Organic sodium salt - Organic oxide - Organohalogen compound - Organochloride - Organooxygen compound - Organic oxygen compound - Organic salt - Organic cation - 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

• Molekulargewicht: 445.200 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 443.96 Da
• Monoisotopic Mass: 443.96 Da
• Topological Polar Surface Area: 95.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 659.000
• 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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