1-fluoro-3-(methylsulfanyl)benzene

• ChemBase ID: 13715
• Molecular Formular: C7H7FS
• Molecular Mass: 142.1938832
• Monoisotopic Mass: 142.02524944
• SMILES: CSc1cc(ccc1)F
• Canonical SMILES: CSc1cccc(c1)F
• InChI: InChI=1S/C7H7FS/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
• InChIKey: SQXSNYMCORGWCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-fluoro-3-(methylsulfanyl)benzene
• Synonyms: 1-Fluoro-3-(methylsulphanyl)benzene; 3-Fluorothioanisole

Database IDs

• CAS Number: 658-28-6
• MDL Number: MFCD03789131
• PubChem SID: 160977022
• PubChem CID: 2759164

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.744165
• LogD (pH = 7.4): 2.744165
• Log P: 2.744165
• Molar Refractivity: 39.0333 cm^3
• Polarizability: 14.862914 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, STENCH; Irritant/Stench
• TSCA Listed: false

Product Information

• Purity: 98%