2-(bromomethyl)-1-chloro-4-(pentafluoro-λ6-sulfanyl)benzene

• ChemBase ID: 297353
• Molecular Formular: C7H5BrClF5S
• Molecular Mass: 331.528616
• Monoisotopic Mass: 329.89040194
• SMILES: S(c1ccc(c(c1)CBr)Cl)(F)(F)(F)(F)F
• Canonical SMILES: BrCc1cc(ccc1Cl)S(F)(F)(F)(F)F
• InChI: InChI=1S/C7H5BrClF5S/c8-4-5-3-6(1-2-7(5)9)15(10,11,12,13)14/h1-3H,4H2
• InChIKey: NEMJZJUXDTVVTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1-chloro-4-(pentafluoro-λ^6-sulfanyl)benzene
• IUPAC Traditional name: 2-(bromomethyl)-1-chloro-4-(pentafluoro-λ^6-sulfanyl)benzene
• Synonyms: 2-Chloro-5-(pentafluorothio)benzyl bromide

Database IDs

• MDL Number: MFCD22988926
• PubChem SID: 180682884
• PubChem CID: 72551587

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1219
• LogD (pH = 7.4): 5.1219
• Log P: 5.1219
• Molar Refractivity: 56.3918 cm^3
• Polarizability: 20.922468 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45-60
• 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%