2,7-Difluorothianthrene - ≥98% , CAS No.782-22-9

CAS: 782-22-9 Cat. No.: D1226367 PubChem CID: 19906746

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Sourires canoniques

C1=CC2=C(C=C1F)SC3=C(S2)C=C(C=C3)F

IUPAC Name

2,7-difluorothianthrene

InChIKey

YBBNQJIXQSDKSR-UHFFFAOYSA-N

INCHI

1S/C12H6F2S2/c13-7-1-3-9-11(5-7)16-10-4-2-8(14)6-12(10)15-9/h1-6H

Isomères SMILES

C1=CC2=C(C=C1F)SC3=C(S2)C=C(C=C3)F

CAS alternatif

782-22-9

PubChem CID

19906746

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzodithiins
      • Subclass 1,4-benzodithiins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzodithiins
• Subclass: 1,4-benzodithiins
• Intermediate Tree Nodes: Not available
• Direct Parent: Thianthrenes
• Alternative Parents: Diarylthioethers Benzenoids Aryl fluorides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thianthrene - Diarylthioether - Aryl thioether - Benzenoid - Aryl halide - Aryl fluoride - Thioether - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thianthrenes. These are organic compounds containing a thianthrene moiety. Thianthrene is a tricyclic ring system that consists of two benzene rings fused to each other through a 1,4-dithiin 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

• Poids moléculaire: 252.300 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 251.988 Da
• Monoisotopic Mass: 251.988 Da
• Topological Polar Surface Area: 50.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 235.000
• 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