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

• ChemBase ID: 99446
• Molecular Formular: C7H6BrFS
• Molecular Mass: 221.0899432
• Monoisotopic Mass: 219.93576141
• SMILES: S(c1cc(c(cc1)Br)F)C
• Canonical SMILES: CSc1ccc(c(c1)F)Br
• InChI: InChI=1S/C7H6BrFS/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,1H3
• InChIKey: SUZAIHLOLUYRJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-fluoro-4-(methylsulfanyl)benzene
• IUPAC Traditional name: 1-bromo-2-fluoro-4-(methylsulfanyl)benzene
• Synonyms: 1-Bromo-2-fluoro-4-(methylthio)benzene; 1-Bromo-2-fluoro-4-(methylsulphanyl)benzene; 4-Bromo-3-fluorophenyl methyl sulphide; 4-Bromo-3-fluorothioanisole 96%

Database IDs

• CAS Number: 917562-25-5
• MDL Number: MFCD09027283
• PubChem SID: 162085711
• PubChem CID: 25307222

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: 17.77136 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive