Chlorophenol red indicator - 0.04% , CAS No.4430-20-0

CAS: 4430-20-0 Cat. No.: C196480 分子式: C₁₉H₁₂Cl₂O₅S 分子量: 423.27 Beilstein Registry Number: 354053 EC番号: 224-619-2

グレード＆純度 0.04%

Synonyms

CHLOROPHENOL RED|4430-20-0|Chlorphenol Red|Chlorphenolsulfonphthalein|Dichlorophenolsulfonephthalein|3,3-Bis(3-chloro-4-hydroxyphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide|Chlorophenol red indicator|Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene

Storage

Room temperature

Shipped In

Normal

仕様

同義語

CHLOROPHENOL RED | 4430-20-0 | Chlorphenol Red | Chlorphenolsulfonphthalein | Dichlorophenolsulfonephthalein | 3,3-Bis(3-chloro-4-hydroxyphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide | Chlorophenol red indicator | Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene

仕様と純度

0.04%

保管条件

Room temperature

入荷

Normal

名前と識別子

パブケム・シド

528772760

カノニカル・スマイル

C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)Cl)C4=CC(=C(C=C4)O)Cl

IUPAC Name

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

InChIKey

WWAABJGNHFGXSJ-UHFFFAOYSA-N

INCHI

1S/C19H12Cl2O5S/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

異性体SMILES

C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)Cl)C4=CC(=C(C=C4)O)Cl

WGKドイツ

3

分子量

423.27

Beilstein

354053

Reaxy-Rn

354053

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=354053&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Benzoxathioles O-chlorophenols Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Organosulfonic acid esters Aryl chlorides Oxacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Phthalide - Benzoxathiole - 2-halophenol - 2-chlorophenol - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Phenol - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: 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

化学的性質と物理的性質

• 融点（°C）: 261-262°C
• 分子量: 423.300 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 421.978 Da
• Monoisotopic Mass: 421.978 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 625.000
• 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