9H-fluorene-9-thiol

• ChemBase ID: 136621
• Molecular Formular: C13H10S
• Molecular Mass: 198.2835
• Monoisotopic Mass: 198.05032132
• SMILES: c1ccc2c(c1)c1ccccc1C2S
• Canonical SMILES: SC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C13H10S/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H
• InChIKey: GNURAXCIBMZJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluorene-9-thiol
• IUPAC Traditional name: 9H-fluorene-9-thiol
• Synonyms: 9-Fluorenethiol; 9-Fluorenthiol; 9-Mercapto-fluoren; Fluorene-9-thiol; 9-Mercaptofluorene

Database IDs

• CAS Number: 19552-08-0
• MDL Number: MFCD11193810
• PubChem SID: 162230891
• PubChem CID: 224100

CALCULATED PROPERTIES

• Acid pKa: 9.519165
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.8116686
• LogD (pH = 7.4): 3.8086562
• Log P: 3.8117073
• Molar Refractivity: 62.3127 cm^3
• Polarizability: 25.61181 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-107 °C

Product Information

• Empirical Formula (Hill Notation): C13H10S

DETAILS

Sigma Aldrich - 748870

Application
This novel material is capable of self-assembly onto gold surfaces. The fluorene group is a precursor for the synthesis of luminophore materials that have longer lifespans and more efficient luminescence.1
包装
1 g in glass bottle