1-(bromomethyl)-2-[(trifluoromethyl)sulfanyl]benzene

• ChemBase ID: 9329
• Molecular Formular: C8H6BrF3S
• Molecular Mass: 271.0974496
• Monoisotopic Mass: 269.93256785
• SMILES: c1ccc(c(c1)CBr)SC(F)(F)F
• Canonical SMILES: BrCc1ccccc1SC(F)(F)F
• InChI: InChI=1S/C8H6BrF3S/c9-5-6-3-1-2-4-7(6)13-8(10,11)12/h1-4H,5H2
• InChIKey: ZSBCQBRVNBLWAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2-[(trifluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-(bromomethyl)-2-[(trifluoromethyl)sulfanyl]benzene
• Synonyms: 2-(Trifluoromethylthio)benzyl bromide; 2-(Trifluoromethylthio)benzyl bromide; 1-(Bromomethyl)-2-[(trifluoromethyl)sulphanyl]benzene; 2-(Bromomethyl)phenyl trifluoromethyl sulphide; 2-[(Trifluoromethyl)thio]benzyl bromide 98%; 2-(三氟甲硫基)苄基溴

Database IDs

• CAS Number: 238403-52-6
• MDL Number: MFCD00236345
• PubChem SID: 160972636
• PubChem CID: 2777876

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7147093
• LogD (pH = 7.4): 4.7147093
• Log P: 4.7147093
• Molar Refractivity: 51.8939 cm^3
• Polarizability: 19.34924 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 71°C/1mm; 71°C/1mm
• Refractive Index: 1.5295

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Stench
• European Hazard Symbols: Corrosive (C)
• UN Number: UN1760
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 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%