1-(bromomethyl)-3-methyl-5-(pentafluoro-λ6-sulfanyl)benzene

• ChemBase ID: 297288
• Molecular Formular: C8H8BrF5S
• Molecular Mass: 311.110136
• Monoisotopic Mass: 309.94502436
• SMILES: S(c1cc(cc(c1)CBr)C)(F)(F)(F)(F)F
• Canonical SMILES: BrCc1cc(C)cc(c1)S(F)(F)(F)(F)F
• InChI: InChI=1S/C8H8BrF5S/c1-6-2-7(5-9)4-8(3-6)15(10,11,12,13)14/h2-4H,5H2,1H3
• InChIKey: ZRHPUHTTXXCZFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-methyl-5-(pentafluoro-λ^6-sulfanyl)benzene
• IUPAC Traditional name: 1-(bromomethyl)-3-methyl-5-(pentafluoro-λ^6-sulfanyl)benzene
• Synonyms: 3-Methyl-5-(pentafluorosulfur)benzyl bromide; 3-Methyl-5-(pentafluorothio)benzyl bromide

Database IDs

• MDL Number: MFCD16652481
• PubChem SID: 180682819
• PubChem CID: 66523600

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.0711
• LogD (pH = 7.4): 5.0711
• Log P: 5.0711
• Molar Refractivity: 56.6282 cm^3
• Polarizability: 20.558819 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%