(4-Isopropyl)thiophenol CAS#: 4946-14-9; ChemWhat Code: 67089
Identification
| Product Name | (4-Isopropyl)thiophenol |
| IUPAC Name | 4-propan-2-ylbenzenethiol |
| Molecular Structure |  |
| CAS Registry Number | 4946-14-9 |
| EINECS Number | No data available |
| MDL Number | MFCD00041505 |
| Beilstein Registry Number | No data available |
| Synonyms | 4-mercapto-cumene, 4-(1-methylethyl)thiophenol, 4-isopropyl-benzenethiol, p-isopropyl benzenethiol, para-isopropylthiophenol, (p-isopropyl)thiophenol, 4-isopropylbenzenethiol |
| Molecular Formula | C9H12S |
| Molecular Weight | 152.26 |
| InChI | InChI=1S/C9H12S/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3 |
| InChI Key | APDUDRFJNCIWAG-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)c1ccc(cc1)S |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN110713448 | Preparation method of dithioacetal with participation of carbon dioxide (by machine translation) | 2020 |
| CN111018908 | Synthesis method of diphenyl phosphorothioate compound (by machine translation) | 2020 |
| US2013/123492 | ACENAPHTHO HETEROCYCLIC COMPOUND AND APPLICATION THEREOF | 2013 |
| US2015/25068 | BISARYLSULFONAMIDES USEFUL IN THE TREATMENT OF INFLAMMATION AND CANCER | 2015 |
Physical Data
| Appearance | Powder |
| Solubility | It is soluble in water as well as soluble in alcohol, benzene. |
| Flash Point | 106 ºC |
| Refractive index | n20/D 1.552(lit.) |
| Sensitivity | Stench |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 64 – 66 | 2 |
| 100 – 103 | 12 |
| 80 | 13 |
| 104 – 195 | 14 |
| 99 – 102 | 13.5 |
| 108.5 – 109 | 20 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.554 | 589 | 20 |
| 1.549 | 589 | 30 |
| 1.5542 | 589 | 20 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 0.9922 | 4 | 30 |
| 1.009 | 20 | |
| 1.009 | 4 | 20 |
| 1.0009 | 4 | 20 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Coupling Nuclei | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | 400 | ||
| Chemical shifts | 13C | CDCl3 | 25 | 75.4 | |
| Chemical shifts | 1H | CDCl3 | 25 | 300 | |
| 1H | 1H | CDCl3 | 25 | 300 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Temperature (IR Spectroscopy), °C |
| Bands | potassium bromide | 27 |
| Spectrum | CCl4 | 14.85 – 54.85 |
| Description (Raman Spectroscopy) |
| Spectrum, Bands |
| Raman |
Route of Synthesis (ROS)
| Conditions | Yield |
| With oxygen at 60℃; for 12h; Green chemistry; | 93% |
| With 10 wtpercent cubic Ag2O nanoparticle incorporated mesoporous silica; air In water for 5h; Reflux; Green chemistry; chemoselective reaction; | 92% |
| With sodium hydrogencarbonate; benzenesulfonyl chloride In water at 20℃; for 0.166667h; | 90% |
Safety and Hazards
| Pictogram(s) |   |
| Signal | Danger |
| GHS Hazard Statements | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (86.67%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P363, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Class 6.1; Packaging Group: II; UN Number: 2671 |
| Under the room temperature and away from light | |
| HS Code | 293090 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Use Pattern |
| (4-Isopropyl)thiophenol CAS#: 4946-14-9 used in the synthesis of pesticides. |
| (4-Isopropyl)thiophenol CAS#: 4946-14-9 used in the synthesis ofmedicines. |
| (4-Isopropyl)thiophenol CAS#: 4946-14-9 used in the synthesis of dyes. |
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