2'-Anilino-6'-(dibutylamino)-3'-methylfluoran - ≥98% , CAS No.89331-94-2

CAS: 89331-94-2 Cat. No.: A304845 Molecular Weight: 532.68 EC Number: 618-263-0

GRADE & PURITY ≥98%

Synonyms

2'-anilino-6'-(dibutylamino)-3'-methyl-1-spiro[isobenzofuran-3,9'-xanthene]one | 2'-anilino-6'-(dibutylamino)-3'-methyl-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one | 6 inverted exclamation mark -(Dibutylamino)-3 inverted exclamation mark -methyl-2 inverted

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

2'-anilino-6'-(dibutylamino)-3'-methyl-1-spiro[isobenzofuran-3, 9'-xanthene]one | 2'-anilino-6'-(dibutylamino)-3'-methyl-3H-spiro[2-benzofuran-1, 9'-xanthen]-3-one | 6 inverted exclamation mark -(Dibutylamino)-3 inverted exclamation mark -methyl-2 inverted

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488194436
• Canonical Smiles: CCCCN(CCCC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=C(C(=C5)NC6=CC=CC=C6)C
• IUPAC Name: 2'-anilino-6'-(dibutylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
• InChIKey: XAAILNNJDMIMON-UHFFFAOYSA-N
• INCHI: 1S/C35H36N2O3/c1-4-6-19-37(20-7-5-2)26-17-18-29-33(22-26)39-32-21-24(3)31(36-25-13-9-8-10-14-25)23-30(32)35(29)28-16-12-11-15-27(28)34(38)40-35/h8-18,21-23,36H,4-7,19-20H2,1-3H3
• Isomeric SMILES: CCCCN(CCCC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=C(C(=C5)NC6=CC=CC=C6)C
• Molecular Weight: 532.68
• Reaxy-Rn: 7610939
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7610939&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 Aniline and substituted anilines Primary aromatic amines Lactones Carboxylic acid esters Amino acids and derivatives Secondary amines Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Diaryl ether - Phthalide - Benzofuranone - Isobenzofuranone - Isocoumaran - Isobenzofuran - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Primary aromatic amine - Tertiary amine - Amino acid or derivatives - Lactone - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Ether - Secondary amine - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen 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

• Solubility: Soluble in Dimethylformamide
• Sensitivity: Air sensitive
• Melt Point(°C): 185 °C
• Molecular Weight: 532.700 g/mol
• XLogP3: 8.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 532.273 Da
• Monoisotopic Mass: 532.273 Da
• Topological Polar Surface Area: 50.800 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 836.000
• 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. Shunjie Liu, Yuyang Miao, Lijun Qiao, Yusheng Qin, Xianhong Wang, Xuesi Chen, Fosong Wang.  (2015)  Controllable synthesis of a narrow polydispersity CO2-based oligo(carbonate-ether) tetraol.  Polymer Chemistry,  6  (43): (7580-7585).  [PMID:] [10.1039/C5PY00556F]

2. 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]