α-Naphtholphthalein - indicator , CAS No.596-01-0

CAS: 596-01-0 Cat. No.: N111089 Summenformel: C₂₈H₁₈O₄ Molekulargewicht: 418.44 Beilstein Registry Number: 97816 EG-Nummer: 209-875-5

GRADE & PURITY Indicator

Synonyms

naphtholphthalein blue | UNII-2QEG1706NN | 1-Naphtholphthalein | STL453765 | a-Naphtolphtalein | D91631 | 3,3-Bis(4-hydroxy-1-naphthyl)-2-benzofuran-1(3H)-one # | 3,3-Bis(4-hydroxy-1-naphthyl)phthalide | 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1(3H

Storage

Room temperature

Shipped In

Normal

Übersicht

The reagent is usually pale red. It is sparingly soluble in water but soluble in ethanol, methanol, ether, and glacial acetic acid. Alkaline solutions are blue, and it turns green when dissolved in concentrated sulfuric acid. Used as an acid-base indicator, it is colorless to orange-yellow at around pH 6.7, and changes from orange-yellow to blue at around pH 7.9. Commercially available products containing impurities are often pale red, changing from pale red to blue-green at pH 7.3–8.7.

Specifications

Synonyme

naphtholphthalein blue | UNII-2QEG1706NN | 1-Naphtholphthalein | STL453765 | a-Naphtolphtalein | D91631 | 3,3-Bis(4-hydroxy-1-naphthyl)-2-benzofuran-1(3H)-one # | 3,3-Bis(4-hydroxy-1-naphthyl)phthalide | 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1(3H

Spezifikationen & Reinheit

indicator

Storage

Room temperature

Verschickt in

Normal

Note

Indikator

Namen und Kennungen

• Pubchem Sid: 488184189
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184189
• Kanonisches Lächeln: C1=CC=C2C(=C1)C(=CC=C2O)C3(C4=CC=CC=C4C(=O)O3)C5=CC=C(C6=CC=CC=C65)O
• IUPAC Name: 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one
• InChIKey: HQHBAGKIEAOSNM-UHFFFAOYSA-N
• INCHI: 1S/C28H18O4/c29-25-15-13-23(17-7-1-3-9-19(17)25)28(22-12-6-5-11-21(22)27(31)32-28)24-14-16-26(30)20-10-4-2-8-18(20)24/h1-16,29-30H
• Isomere SMILES: C1=CC=C2C(=C1)C(=CC=C2O)C3(C4=CC=CC=C4C(=O)O3)C5=CC=C(C6=CC=CC=C65)O
• WGK Deutschland: 3
• Molekulargewicht: 418.44
• Beilstein: 97816
• Reaxy-Rn: 97816
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=97816&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Naphthalenes
      • Subclass Naphthols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Naphthalenes
• Subclass: Naphthols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthols and derivatives
• Alternative Parents: Phthalides Benzofuranones 1-hydroxy-2-unsubstituted benzenoids Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-naphthol - Benzofuranone - Phthalide - Isobenzofuranone - Isocoumaran - 1-hydroxy-2-unsubstituted benzenoid - Lactone - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
• 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

• Schmelzpunkt (°C): 253-255°C
• Molekulargewicht: 418.400 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 418.121 Da
• Monoisotopic Mass: 418.121 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 668.000
• 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

Referenzen

1. Weitao Song, Huiping Song, Shirui Zhang, Zhenlian Fan, Fangqin Cheng.  (2024)  Fabrication of PDMS/FA superhydrophobic coatings and its self-cleaning and anti-icing performance.  Surfaces and Interfaces,      [PMID:] [10.1016/j.surfin.2024.104850]