4-phenylbenzene-1-sulfonic acid

• ChemBase ID: 295486
• Molecular Formular: C12H10O3S
• Molecular Mass: 234.271
• Monoisotopic Mass: 234.03506518
• SMILES: c1ccc(cc1)c1ccc(cc1)S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C12H10O3S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,13,14,15)
• InChIKey: XDTYUYVIGLIFCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbenzene-1-sulfonic acid
• IUPAC Traditional name: 4-phenylbenzenesulfonic acid
• Synonyms: 4-Phenylbenzenesulfonic acid hydrate; Biphenyl-4-sulfonic acid hydrate; 联苯-4-磺酸水合物

Database IDs

• CAS Number: 2113-68-0
• MDL Number: MFCD00014733
• Beilstein Number: 2107412
• PubChem SID: 180681017
• PubChem CID: 16673

CALCULATED PROPERTIES

• Acid pKa: -1.6738722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.424986
• LogD (pH = 7.4): 0.42497918
• Log P: 2.801378
• Molar Refractivity: 61.8167 cm^3
• Polarizability: 25.840706 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-138°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN2585
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: tech. 85%