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

• ChemBase ID: 296147
• Molecular Formular: C8H5BrClF3S
• Molecular Mass: 305.5425096
• Monoisotopic Mass: 303.8935955
• SMILES: c1cc(c(cc1CBr)SC(F)(F)F)Cl
• Canonical SMILES: BrCc1ccc(c(c1)SC(F)(F)F)Cl
• InChI: InChI=1S/C8H5BrClF3S/c9-4-5-1-2-6(10)7(3-5)14-8(11,12)13/h1-3H,4H2
• InChIKey: QRIMMRPSWRLACM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1-chloro-2-[(trifluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 4-(bromomethyl)-1-chloro-2-[(trifluoromethyl)sulfanyl]benzene
• Synonyms: 4-Chloro-3-(trifluoromethylthio)benzyl bromide; 4-氯-3-三氟甲硫基溴苄

Database IDs

• CAS Number: 886503-38-4
• MDL Number: MFCD06660314
• PubChem SID: 180681678
• PubChem CID: 17750740

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.318754
• LogD (pH = 7.4): 5.318754
• Log P: 5.318754
• Molar Refractivity: 56.6987 cm^3
• Polarizability: 21.373562 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Refractive Index: 1.5440

Safety Information

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