2-Isothiocyanatofluorene , CAS No.7620-51-1

CAS: 7620-51-1 Cat. No.: I928557 Formula: C₁₄H₉NS Peso molecolare: 223.29 PubChem CID: 2759521

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

C1C2=CC=CC=C2C3=C1C=C(C=C3)N=C=S

IUPAC Name

2-isothiocyanato-9H-fluorene

InChIKey

UBBQVOKVPNPBNZ-UHFFFAOYSA-N

INCHI

1S/C14H9NS/c16-9-15-12-5-6-14-11(8-12)7-10-3-1-2-4-13(10)14/h1-6,8H,7H2

Isomeri SMILES

C1C2=CC=CC=C2C3=C1C=C(C=C3)N=C=S

PubChem CID

2759521

Peso molecolare

223.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Fluorenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Fluorenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorenes
• Alternative Parents: Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Fluorene - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
• 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 108-110°
• Peso molecolare: 223.290 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 223.046 Da
• Monoisotopic Mass: 223.046 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 308.000
• 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