1-fluoro-4-[(phenylsulfanyl)methyl]benzene

• ChemBase ID: 97000
• Molecular Formular: C13H11FS
• Molecular Mass: 218.2898432
• Monoisotopic Mass: 218.05654957
• SMILES: S(c1ccccc1)Cc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)CSc1ccccc1
• InChI: InChI=1S/C13H11FS/c14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h1-9H,10H2
• InChIKey: HAKNESVFKIESDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-[(phenylsulfanyl)methyl]benzene
• IUPAC Traditional name: 1-fluoro-4-[(phenylsulfanyl)methyl]benzene
• Synonyms: 1-Fluoro-4-[(phenylsulphanyl)methyl]benzene; 4-Fluorobenzyl phenyl sulphide 97%

Database IDs

• CAS Number: 351-66-6
• MDL Number: MFCD00040831
• PubChem SID: 162083630
• PubChem CID: 2737284

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.36486
• LogD (pH = 7.4): 4.36486
• Log P: 4.36486
• Molar Refractivity: 63.6951 cm^3
• Polarizability: 24.46126 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-62°C

Safety Information

• Storage Warning: Toxic