1,2-difluoro-4-(methylsulfanyl)benzene

• ChemBase ID: 98827
• Molecular Formular: C7H6F2S
• Molecular Mass: 160.1843464
• Monoisotopic Mass: 160.01582763
• SMILES: S(c1cc(c(cc1)F)F)C
• Canonical SMILES: CSc1ccc(c(c1)F)F
• InChI: InChI=1S/C7H6F2S/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,1H3
• InChIKey: JTWWSQKULIETTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-difluoro-4-(methylsulfanyl)benzene
• IUPAC Traditional name: 1,2-difluoro-4-(methylsulfanyl)benzene
• Synonyms: 3,4-Difluorophenyl methyl sulphide; 3,4-Difluorothioanisole

Database IDs

• CAS Number: 130922-41-7
• PubChem SID: 162085187
• PubChem CID: 21923241

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8868668
• LogD (pH = 7.4): 2.8868668
• Log P: 2.8868668
• Molar Refractivity: 39.2497 cm^3
• Polarizability: 14.593587 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/Keep Cold/Store under Argon