1-[4-(phenylsulfanyl)phenyl]ethan-1-one

• ChemBase ID: 295577
• Molecular Formular: C14H12OS
• Molecular Mass: 228.30948
• Monoisotopic Mass: 228.060886
• SMILES: CC(=O)c1ccc(cc1)Sc1ccccc1
• Canonical SMILES: CC(=O)c1ccc(cc1)Sc1ccccc1
• InChI: InChI=1S/C14H12OS/c1-11(15)12-7-9-14(10-8-12)16-13-5-3-2-4-6-13/h2-10H,1H3
• InChIKey: XUDYHODVSUXRPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(phenylsulfanyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(phenylsulfanyl)phenyl]ethanone
• Synonyms: 4'-(Phenylthio)acetophenone; 4-Acetyldiphenyl sulfide; 4-乙酰联苯硫醚

Database IDs

• CAS Number: 10169-55-8
• EC Number: 233-443-5
• MDL Number: MFCD00026227
• Beilstein Number: 2049296
• PubChem SID: 180681108
• PubChem CID: 66287

CALCULATED PROPERTIES

• Acid pKa: 16.048037
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7196429
• LogD (pH = 7.4): 3.7196429
• Log P: 3.7196429
• Molar Refractivity: 69.1449 cm^3
• Polarizability: 26.725115 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-68°C
• Boiling Point: 183-184°C/3mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%