3',6'-Dimethoxyfluoran - ≥98% , CAS No.36886-76-7

CAS: 36886-76-7 Cat. No.: D155404 Formule: C₂₂H₁₆O₅ Poids moléculaire: 360.37

GRADE & PURITY ≥98%

Synonyms

3',6'-Dimethoxyfluoran | 3,6-DIMETHOXYFLUORAN | 3',6'-Dimethoxyspiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one | D3205 | EINECS 253-255-7 | Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-dimethoxy- | 3',6'-Dimethoxyspiro(isobenzofuran-1(3H),9'-(9H

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonymes

3',6'-Dimethoxyfluoran | 3,6-DIMETHOXYFLUORAN | 3',6'-Dimethoxyspiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one | D3205 | EINECS 253-255-7 | Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-dimethoxy- | 3',6'-Dimethoxyspiro(isobenzofuran-1(3H),9'-(9H

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Protected from light,Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: COC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC)C5=CC=CC=C5C(=O)O3
• IUPAC Name: 3',6'-dimethoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
• InChIKey: GRIKUIPJBHJPPN-UHFFFAOYSA-N
• INCHI: 1S/C22H16O5/c1-24-13-7-9-17-19(11-13)26-20-12-14(25-2)8-10-18(20)22(17)16-6-4-3-5-15(16)21(23)27-22/h3-12H,1-2H3
• Isomères SMILES: COC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC)C5=CC=CC=C5C(=O)O3
• Poids moléculaire: 360.37
• Reaxy-Rn: 49431
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=49431&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: Diarylethers Phthalides Benzofuranones Isobenzofurans Anisoles Alkyl aryl ethers Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Diaryl ether - Isobenzofuranone - Benzofuranone - Phthalide - Isocoumaran - Isobenzofuran - Anisole - Alkyl aryl ether - Benzenoid - Lactone - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - 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

Propriétés chimiques et physiques

• Point de fusion (°C): 202 °C
• Poids moléculaire: 360.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 360.1 Da
• Monoisotopic Mass: 360.1 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 549.000
• 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