4-(4-sulfanylphenyl)benzene-1-thiol

• ChemBase ID: 140947
• Molecular Formular: C12H10S2
• Molecular Mass: 218.3378
• Monoisotopic Mass: 218.02239232
• SMILES: c1cc(ccc1c1ccc(cc1)S)S
• Canonical SMILES: Sc1ccc(cc1)c1ccc(cc1)S
• InChI: InChI=1S/C12H10S2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H
• InChIKey: VRPKUXAKHIINGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-sulfanylphenyl)benzene-1-thiol
• IUPAC Traditional name: 4,4'-biphenyldithiol
• Synonyms: BDT; BPDT; 4,4′-Dimercaptobiphenyl; Biphenyl-4,4′-dithiol; 4,4′-联苯二硫醇; 联苯-4,4′-二硫醇

Database IDs

• CAS Number: 6954-27-4
• EC Number: 230-136-8
• MDL Number: MFCD00046826
• PubChem SID: 24885141; 162235184
• PubChem CID: 81399

CALCULATED PROPERTIES

• Acid pKa: 6.214112
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.73198
• LogD (pH = 7.4): 2.4142144
• Log P: 3.8068855
• Molar Refractivity: 67.2138 cm^3
• Polarizability: 27.498034 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-174 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H413
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 95%
• Linear Formula: HSC6H4C6H4SH

DETAILS

Sigma Aldrich - 673099

Application
Used to assemble a Ag+ -dithiol monolayer-functionalized gold electrode.1 It can also be used as a molecular junction between gold elecctrodes.
Packaging
1 g in glass bottle