4-[4-(4-sulfanylphenyl)phenyl]benzene-1-thiol

• ChemBase ID: 142241
• Molecular Formular: C18H14S2
• Molecular Mass: 294.43376
• Monoisotopic Mass: 294.05369245
• SMILES: c1cc(ccc1c1ccc(cc1)S)c1ccc(cc1)S
• Canonical SMILES: Sc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)S
• InChI: InChI=1S/C18H14S2/c19-17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(20)12-8-16/h1-12,19-20H
• InChIKey: HSAKNFPXLQYFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-sulfanylphenyl)phenyl]benzene-1-thiol
• IUPAC Traditional name: 4-[4-(4-sulfanylphenyl)phenyl]benzenethiol
• Synonyms: TPDT; 1,4-Bis(4-mercaptophenyl)benzene; p-Terphenyl-4,4′′-dithiol; 1,4-二(4-巯苯基)苯; 对三联苯-4,4′′-二硫醇

Database IDs

• CAS Number: 174706-21-9
• MDL Number: MFCD15144761
• PubChem SID: 162236471
• PubChem CID: 22137213

CALCULATED PROPERTIES

• Acid pKa: 6.387581
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 5.401899
• LogD (pH = 7.4): 4.067638
• Log P: 5.454111
• Molar Refractivity: 92.35 cm^3
• Polarizability: 38.614246 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 294-299 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H410
• GHS Precautionary statements: P273-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: 96%
• Linear Formula: HSC6H4C6H4C6H4SH

DETAILS

Sigma Aldrich - 704709

Packaging
1 g in glass bottle