4-(4-fluorophenoxy)benzene-1-thiol

• ChemBase ID: 812854
• Molecular Formular: C12H9FOS
• Molecular Mass: 220.2626632
• Monoisotopic Mass: 220.03581413
• SMILES: c1(ccc(cc1)Oc1ccc(cc1)F)S
• Canonical SMILES: Fc1ccc(cc1)Oc1ccc(cc1)S
• InChI: InChI=1S/C12H9FOS/c13-9-1-3-10(4-2-9)14-11-5-7-12(15)8-6-11/h1-8,15H
• InChIKey: QAMMMKJJVLYVAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenoxy)benzene-1-thiol
• IUPAC Traditional name: 4-(4-fluorophenoxy)benzenethiol
• Synonyms: 4-(4-FLUORO-PHENOXY)-BENZENETHIOL

Database IDs

• CAS Number: 193022-94-5

CALCULATED PROPERTIES

• Acid pKa: 5.5494018
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.4466991
• LogD (pH = 7.4): 2.4158614
• Log P: 3.7094421
• Molar Refractivity: 60.525 cm^3
• Polarizability: 23.341402 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%