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

• ChemBase ID: 100159
• Molecular Formular: C7H6BrFS
• Molecular Mass: 221.0899432
• Monoisotopic Mass: 219.93576141
• SMILES: Fc1cc(c(cc1)SC)Br
• Canonical SMILES: CSc1ccc(cc1Br)F
• InChI: InChI=1S/C7H6BrFS/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,1H3
• InChIKey: XQGBAFLNAQHQNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-1-(methylsulfanyl)benzene
• IUPAC Traditional name: 2-bromo-4-fluoro-1-(methylsulfanyl)benzene
• Synonyms: (2-Bromo-4-fluorophenyl)(methyl)sulphane; 2-Bromo-4-fluorothioanisole

Database IDs

• MDL Number: MFCD09801042
• PubChem SID: 162086872
• PubChem CID: 10955112

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: 17.769068 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant