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

• ChemBase ID: 38381
• Molecular Formular: C7H4BrF3S
• Molecular Mass: 257.0708696
• Monoisotopic Mass: 255.91691779
• SMILES: c1(Br)c(SC(F)(F)F)cccc1
• Canonical SMILES: Brc1ccccc1SC(F)(F)F
• InChI: InChI=1S/C7H4BrF3S/c8-5-3-1-2-4-6(5)12-7(9,10)11/h1-4H
• InChIKey: IWRJVJJQWGZKMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-[(trifluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-bromo-2-[(trifluoromethyl)sulfanyl]benzene
• Synonyms: 2-Bromophenyl trifluoromethyl sulphide; 2-(Trifluoromethylthio)bromobenzene; 2-(Trifluoromethylthio)bromobenzene; 2-Bromophenyl trifluoromethyl sulfide; 1-Bromo-2-(trifluoromethylthio)benzene; 1-Bromo-2-(trifluoromethylthio)benzene; 2-(三氟甲基硫代)溴苯

Database IDs

• CAS Number: 1644-72-0
• MDL Number: MFCD00236347
• PubChem SID: 161001688
• PubChem CID: 2779338

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.710725
• LogD (pH = 7.4): 4.710725
• Log P: 4.710725
• Molar Refractivity: 46.6663 cm^3
• Polarizability: 17.672241 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-94°C/20mm
• Refractive Index: 1.5125

Safety Information

• Storage Warning: IRRITANT, STENCH; Irritant/Stench
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%