1-[(4-fluorophenyl)sulfanyl]propan-2-one

• ChemBase ID: 9457
• Molecular Formular: C9H9FOS
• Molecular Mass: 184.2305632
• Monoisotopic Mass: 184.03581413
• SMILES: c1cc(ccc1SCC(=O)C)F
• Canonical SMILES: CC(=O)CSc1ccc(cc1)F
• InChI: InChI=1S/C9H9FOS/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5H,6H2,1H3
• InChIKey: MKJQBSVPZYELIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)sulfanyl]propan-2-one
• IUPAC Traditional name: 1-[(4-fluorophenyl)sulfanyl]propan-2-one
• Synonyms: (4-Fluorophenylthio)propan-2-one; (4-Fluorophenylthio)acetone; (4-Fluorophenylthio)propan-2-one; (4-Fluorophenylthio)acetone; (4-Fluorophenylthio)propan-2-one 97%; (4-氟苯基硫)丙酮

Database IDs

• CAS Number: 2968-13-0
• MDL Number: MFCD00179340
• PubChem SID: 160972764
• PubChem CID: 2737496

CALCULATED PROPERTIES

• Acid pKa: 17.9624
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.24044
• LogD (pH = 7.4): 2.24044
• Log P: 2.24044
• Molar Refractivity: 48.8166 cm^3
• Polarizability: 18.634464 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-103°C/1mm; 100-103°C/1mm

Safety Information

• Storage Warning: IRRITANT; Irritant/Stench
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%