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

• ChemBase ID: 297286
• Molecular Formular: C7H5Br2F5S
• Molecular Mass: 375.979616
• Monoisotopic Mass: 373.83988626
• SMILES: S(c1cc(cc(c1)Br)CBr)(F)(F)(F)(F)F
• Canonical SMILES: BrCc1cc(Br)cc(c1)S(F)(F)(F)(F)F
• InChI: InChI=1S/C7H5Br2F5S/c8-4-5-1-6(9)3-7(2-5)15(10,11,12,13)14/h1-3H,4H2
• InChIKey: PSRNYAZILJJJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652484
• PubChem SID: 180682817
• PubChem CID: 66523602

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.3957
• LogD (pH = 7.4): 5.3957
• Log P: 5.3957
• Molar Refractivity: 59.2098 cm^3
• Polarizability: 22.141937 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%