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

• ChemBase ID: 99763
• Molecular Formular: C8H6BrF3S
• Molecular Mass: 271.0974496
• Monoisotopic Mass: 269.93256785
• SMILES: BrCc1ccc(cc1)SC(F)(F)F
• Canonical SMILES: BrCc1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C8H6BrF3S/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2
• InChIKey: VAYGJBCOCRVROJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-[(trifluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-(bromomethyl)-4-[(trifluoromethyl)sulfanyl]benzene
• Synonyms: 4-(Trifluoromethylthio)benzyl bromide 97%; 4-(Trifluoromethylthio)benzyl bromide; alpha-Bromo-4-(trifluoromethylthio)toluene; 4-三氟甲硫基苄溴; 4-(三氟甲硫基)苯甲基溴

Database IDs

• CAS Number: 21101-63-3
• MDL Number: MFCD00129189
• Beilstein Number: 2209970
• PubChem SID: 24879464; 162086012
• PubChem CID: 2777882

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: 19.34823 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50°C; 53-56°C; 53-57 °C(lit.)
• Boiling Point: 115-118°C/13mm

Safety Information

• Storage Warning: Corrosive/Stench
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: C6H4CH2BrSCF3

DETAILS

Sigma Aldrich - 555444

Packaging
1, 5 g in poly bottle