4-bromo-2-fluoro-1-(methylsulfanyl)benzene

• ChemBase ID: 796811
• Molecular Formular: C7H6BrFS
• Molecular Mass: 221.0899432
• Monoisotopic Mass: 219.93576141
• SMILES: S(C)c1c(cc(cc1)Br)F
• Canonical SMILES: CSc1ccc(cc1F)Br
• InChI: InChI=1S/C7H6BrFS/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3
• InChIKey: YHOVMTICYSGLFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluoro-1-(methylsulfanyl)benzene
• IUPAC Traditional name: 4-bromo-2-fluoro-1-(methylsulfanyl)benzene
• Synonyms: (4-BroMo-2-fluorophenyl)(Methyl)sulfane

Database IDs

• CAS Number: 221030-79-1

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5129175
• LogD (pH = 7.4): 3.5129175
• Log P: 3.5129175
• Molar Refractivity: 46.6561 cm^3
• Polarizability: 17.770393 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%