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Chlorophenol Red sodium salt - 70%, high purity , CAS No.123333-64-2
Basic Description
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
Specifications & Purity
≥70%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
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
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.
Names and Identifiers
Pubchem Sid
488201598
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488201598
IUPAC Name
sodium;2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate
INCHI
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
InChIKey
YQDIGZFHHZGTEF-UHFFFAOYSA-M
Smiles
C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)Cl)C4=CC(=C(C=C4)[O-])Cl.[Na+]
Isomeric 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 Germany
3
PubChem CID
53393475
Molecular Weight
445.25
Beilstein
19(2)104
Reaxy-Rn
10227284
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
445.200 g/mol
XLogP3
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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A2514447