6'-(Diethylamino)-1',3'-dimethylfluoran - ≥98%(HPLC)(T) , CAS No.21934-68-9

CAS: 21934-68-9 Cat. No.: D154709 Molecular Weight: 399.49 EC Number: 244-667-8

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

3'-(diethylamino)-6',8'-dimethyl-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one | Fluoran, 3'-(diethylamino)-6',8'-dimethyl- | 6'-(Diethylamino)-1',3'-dimethyl-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one | EINECS 244-667-8 | Spiro[isobenzofuran-1(3H),9'-[9H]xan

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3'-(diethylamino)-6', 8'-dimethyl-3H-spiro[2-benzofuran-1, 9'-xanthen]-3-one | Fluoran, 3'-(diethylamino)-6', 8'-dimethyl- | 6'-(Diethylamino)-1', 3'-dimethyl-3H-spiro[isobenzofuran-1, 9'-xanthen]-3-one | EINECS 244-667-8 | Spiro[isobenzofuran-1(3H), 9'-[9H]xan

Specifications & Purity

≥98%(HPLC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 504755990
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755990
• Canonical Smiles: CCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(C=C(C=C5O2)C)C
• IUPAC Name: 6'-(diethylamino)-1',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
• InChIKey: XUFBVJQHCCCPNM-UHFFFAOYSA-N
• INCHI: 1S/C26H25NO3/c1-5-27(6-2)18-11-12-21-22(15-18)29-23-14-16(3)13-17(4)24(23)26(21)20-10-8-7-9-19(20)25(28)30-26/h7-15H,5-6H2,1-4H3
• Isomeric SMILES: CCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(C=C(C=C5O2)C)C
• Molecular Weight: 399.49
• Reaxy-Rn: 31593213
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31593213&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: Diarylethers Phthalides Benzofuranones Isobenzofurans Dialkylarylamines Benzenoids Lactones Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Diaryl ether - Benzofuranone - Phthalide - Isobenzofuranone - Isocoumaran - Isobenzofuran - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Benzenoid - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Lactone - Oxacycle - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Amine - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
• 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

Chemical and Physical Properties

• Melt Point(°C): 170 °C
• Molecular Weight: 399.500 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 399.183 Da
• Monoisotopic Mass: 399.183 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 648.000
• 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: 1

References

1. Ruipeng Shen, Min Li, Shuo Wang, Yu-Mo Zhang, Sean Xiao-An Zhang.  (2025)  An electrochromic device based on dynamic coordination and the dissociation of Fe2+/Fe3+ and a leuco dye with an improved cycle life.  Journal of Materials Chemistry C,      [PMID:] [10.1039/D4TC04582C]

2. Qi Liu, Shan Gao, Guiying Wang.  (2025)  Development of multi-colored reversible thermochromic phase change materials with different color formers.  Journal of Energy Storage,      [PMID:] [10.1016/j.est.2025.118274]