1-bromo-4-(pentafluoro-$l^{6}-sulfanyl)benzene

• ChemBase ID: 99952
• Molecular Formular: C6H4BrF5S
• Molecular Mass: 283.056976
• Monoisotopic Mass: 281.91372423
• SMILES: S(c1ccc(cc1)Br)(F)(F)(F)(F)F
• Canonical SMILES: Brc1ccc(cc1)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H4BrF5S/c7-5-1-3-6(4-2-5)13(8,9,10,11)12/h1-4H
• InChIKey: RECCABBXFXGELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(pentafluoro-$l^{6}-sulfanyl)benzene; 1-bromo-4-(pentafluoro-λ^6-sulfanyl)benzene
• IUPAC Traditional name: 1-bromo-4-(pentafluoro-$l^{6}-sulfanyl)benzene; 1-bromo-4-(pentafluoro-λ^6-sulfanyl)benzene
• Synonyms: 1-Bromo-4-(pentafluorothio)benzene; 1-Bromo-4-(pentafluorosulphanyl)benzene; 4-Bromophenylsulphur pentafluoride; 4-Bromophenylsulfur pentafluoride

Database IDs

• CAS Number: 774-93-6
• MDL Number: MFCD03425928
• PubChem SID: 162086198
• PubChem CID: 2779194

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.721
• LogD (pH = 7.4): 4.721
• Log P: 4.721
• Molar Refractivity: 46.3594 cm^3
• Polarizability: 17.23114 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%