4-(4-phenylphenyl)benzene-1-thiol

• ChemBase ID: 139827
• Molecular Formular: C18H14S
• Molecular Mass: 262.36876
• Monoisotopic Mass: 262.08162145
• SMILES: c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)S
• Canonical SMILES: Sc1ccc(cc1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C18H14S/c19-18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13,19H
• InChIKey: KDECGGARTQDFEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenylphenyl)benzene-1-thiol
• IUPAC Traditional name: 4-(4-phenylphenyl)benzenethiol
• Synonyms: 1,1′,4′,1′′-Terphenyl-4-thiol; 1,1′,4′,1′′-三联苯-4-硫醇

Database IDs

• CAS Number: 90589-98-3
• MDL Number: MFCD09864743
• PubChem SID: 162234075
• PubChem CID: 45925731

CALCULATED PROPERTIES

• Acid pKa: 6.702933
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 5.3355236
• LogD (pH = 7.4): 4.6586285
• Log P: 5.3609037
• Molar Refractivity: 84.3402 cm^3
• Polarizability: 35.643314 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 246-252 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-41-50/53
• Safety Statements: 26-39-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H410
• GHS Precautionary statements: P273-P280-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: 97%
• Empirical Formula (Hill Notation): C18H14S

DETAILS

Sigma Aldrich - 708488

Packaging
500 mg in glass bottle