1-bromo-4-(methylsulfanyl)benzene
4-Bromothioanisole
CAS: 104-95-0
Molecular Formula: C7H7BrS
1-bromo-4-(methylsulfanyl)benzene - Names and Identifiers
| Name | 4-Bromothioanisole |
| Synonyms | 4-Bromo 4-Bromothioanisole p-Bromo(methylthio)benzene Methyl 4-bromophenylsulfide p-(Methylthio)phenyl bromide Sulfide, p-bromophenyl methyl 4-Bromophenyl methyl sulphide 4-Bromo-1-(methylthio)benzene 1-bromo-4-(methylsulfanyl)benzene |
| CAS | 104-95-0 |
| EINECS | 203-255-8 |
| InChI | InChI=1/C7H7BrS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3 |
| InChIKey | YEUYZNNBXLMFCW-UHFFFAOYSA-N |
1-bromo-4-(methylsulfanyl)benzene - Physico-chemical Properties
| Molecular Formula | C7H7BrS |
| Molar Mass | 203.1 |
| Density | 1.5027 (estimate) |
| Melting Point | 38-40°C(lit.) |
| Boling Point | 128-130°C10mm Hg(lit.) |
| Flash Point | >230°F |
| Vapor Presure | 0.0537mmHg at 25°C |
| Appearance | Low Melting Crystalline Mass, Crystals, Crystalline Powder or Chunks |
| Specific Gravity | 1.07 |
| Color | White to beige |
| BRN | 1906693 |
| Storage Condition | Inert atmosphere,2-8°C |
| Sensitive | Stench |
| Refractive Index | 1.624 |
| Physical and Chemical Properties | White to light yellow solid. Melting point 38-40 °c. |
1-bromo-4-(methylsulfanyl)benzene - Risk and Safety
| Risk Codes | R36/37/38 - Irritating to eyes, respiratory system and skin. R22 - Harmful if swallowed |
| Safety Description | S37/39 - Wear suitable gloves and eye/face protection S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. |
| UN IDs | UN 3335 |
| WGK Germany | 3 |
| HS Code | 29093090 |
| Hazard Note | Irritant/Stench |
| Hazard Class | IRRITANT, STENCH |
1-bromo-4-(methylsulfanyl)benzene - Reference Information
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| Application | 4-bromothioanisole is also called p-bromoanisole. Thioether compounds are important drugs, fine chemical intermediates raw materials, but also have a wide range of uses of additives, and is used to extract rare metals and precious metals good solvent, extractant. 4-bromothioanisole is a metabolite in rat urine. |
| preparation | p-bromothiophenol (100mg,0.53mmol),DMF(4ml), potassium tert-butoxide (178mg,1.6mmol,3eq.) after potassium tert-butoxide was uniformly dispersed, methyl trifluoroacetate (0.21mL,2.1mmol,4eq.) was slowly injected into the reaction flask, after 10 hours of reaction, the TLC plate was spotted, and the point of the raw material disappeared, that is, the reaction was complete, and the stirring was stopped. Extract twice with ethyl acetate and distilled water, then wash with saturated NaCl solution, combine organic phase, dry organic phase with anhydrous magnesium sulfate, remove magnesium sulfate by filtration, remove solvent by rotary evaporation, purification by column chromatography gave 4-bromothioanisole (72mg, yield 67%) as a colorless liquid. |
Last Update：2024-04-09 19:05:07
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