Methyl fluorone black - ≥95% , CAS No.5407-46-5

CAS: 5407-46-5 Cat. No.: M1071310 EC Number: 226-468-8 PubChem CID: 72721

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C2C=C(C(=O)C=C2OC3=CC(=C(C=C13)O)O)O
• IUPAC Name: 2,6,7-trihydroxy-9-methylxanthen-3-one
• InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
• INCHI: 1S/C14H10O5/c1-6-7-2-9(15)11(17)4-13(7)19-14-5-12(18)10(16)3-8(6)14/h2-5,15-17H,1H3
• Isomeric SMILES: CC1=C2C=C(C(=O)C=C2OC3=CC(=C(C=C13)O)O)O
• Alternate CAS: 5407-46-5
• PubChem CID: 72721
• NSC Number: 5426
• MeSH Entry Terms: methyl fluorone black

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: 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Cyclic ketones Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Heteroaromatic compound - Cyclic ketone - Oxacycle - Polyol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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

• Molecular Weight: 258.230 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 258.053 Da
• Monoisotopic Mass: 258.053 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 528.000
• 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