4-(4-chlorophenoxy)benzene-1-thiol

• ChemBase ID: 812853
• Molecular Formular: C12H9ClOS
• Molecular Mass: 236.71726
• Monoisotopic Mass: 236.00626359
• SMILES: c1(ccc(cc1)Oc1ccc(cc1)Cl)S
• Canonical SMILES: Sc1ccc(cc1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C12H9ClOS/c13-9-1-3-10(4-2-9)14-11-5-7-12(15)8-6-11/h1-8,15H
• InChIKey: AFXSLKKTDUYDIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59621-76-0

CALCULATED PROPERTIES

• Acid pKa: 5.554883
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.9104419
• LogD (pH = 7.4): 2.878633
• Log P: 4.170785
• Molar Refractivity: 65.1134 cm^3
• Polarizability: 25.549511 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%