Iodine benzotrifluoride
α,α,α-trifluoro-4-iodotoluene
CAS: 455-13-0
Molecular Formula: C7H4F3I
Iodine benzotrifluoride - Names and Identifiers
| Name | α,α,α-trifluoro-4-iodotoluene |
| Synonyms | P-IODOBENZOTRIFLUORIDE 4-Iodobenzotrifluoride Iodine benzotrifluoride P-IODO TRIFLUORO TOLUENE α,α,α-trifluoro-4-iodotoluene 4-(TRIFLUOROMETHYL)IODOBENZENE 4-IODO-1-TRIFLUOROMETHYLBENZENE 1-iodo-4-(trifluoromethyl)benzene 4-IODO-ALPHA,ALPHA,ALPHA-TRIFLUOROTOLUENE 4-Iodobenzotrifluoride,4-Iodo-α,α,α-trifluorotoluene 1-Iodo-4-(trifluoromethyl)benzene4-Iodo-alpha,alpha,alpha-trifluorotoluene 4-Iodo-alpha,alpha,alpha-trifluorotoluene, 1-Iodo-4-(trifluoromethyl)benzene |
| CAS | 455-13-0 |
| EINECS | 207-234-4 |
| InChI | InChI=1/C7H4F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H |
| InChIKey | UDHAWRUAECEBHC-UHFFFAOYSA-N |
Iodine benzotrifluoride - Physico-chemical Properties
| Molecular Formula | C7H4F3I |
| Molar Mass | 272.01 |
| Density | 1.851 g/mL at 25 °C (lit.) |
| Melting Point | -8.33 °C (lit.) |
| Boling Point | 185-186 °C/745 mmHg (lit.) |
| Flash Point | 156°F |
| Water Solubility | Insoluble in water. |
| Vapor Presure | 0.917mmHg at 25°C |
| Appearance | Liquid |
| Specific Gravity | 1.851 |
| Color | Clear pale yellow to yellow or red |
| BRN | 1944013 |
| Storage Condition | Keep in dark place,Sealed in dry,Room Temperature |
| Sensitive | Light Sensitive |
| Refractive Index | n20/D 1.516(lit.) |
Iodine benzotrifluoride - Risk and Safety
| Risk Codes | 36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. S37/39 - Wear suitable gloves and eye/face protection |
| UN IDs | 1760 |
| WGK Germany | 3 |
| TSCA | T |
| HS Code | 29039990 |
| Hazard Note | Toxic/Irritant |
| Hazard Class | 8 |
| Packing Group | III |
Iodine benzotrifluoride - Reference Information
| NIST chemical information | Information provided by: webbook.nist.gov (external link) |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| introduction | 4-iodotrifluorotoluene is a hydrocarbon derivative that can be used as an intermediate in organic synthesis. The existing process uses 4-amino trifluorotoluene as raw material, and the preparation of 4-iodine trifluorotoluene by diazotization and iodination, the method has a large amount of wastewater, a large amount of waste acid and waste salt are produced, and the environmental pressure is high. It is also used as a raw material to directly iodinated to prepare 4-iodotrifluorotoluene. In this method, 4-iodotrifluorotoluene 90% and 10% o-iodotrifluorotoluene are difficult to separate further and high purity m-chlorotrifluorotoluene cannot be obtained. |
| properties | 4-iodotrifluorotoluene has the smell of halogenated benzene, is insoluble in water, and can be mixed with benzene, toluene, ethanol, ether, halogenated hydrocarbon, etc. Miscible. |
| Application | The fluorine atom in the molecular structure of 4-iodotrifluorotoluene makes it have special activity. It is an important pesticide and pharmaceutical intermediate, and can be used as a pesticide The intermediate of fipronil is used as an intermediate for the synthesis of diphenyl ether fluorinated herbicides. It is widely used in the fields of fine organic synthesis such as medicine, pesticides, and dyes. |
| prepare | S1, weigh each component: weigh 300g of 3,4-diiodotrifluoroluene, 300g of cyclohexane, 280g of triethylamine, 280g of water, 20g of Raney nickel, and place the above components in a 2L autoclave in turn; S2, replacement treatment: nitrogen replacement, hydrogen replacement; S3, temperature control: slowly raise the temperature to 80 ℃, and control the temperature between 80 ℃ and 85 ℃; S4. Sampling and analysis experimental data: hydrogen pressure is 2.0MPa. After 4 hours of reaction, sampling and analysis show that the content is 4-iodine trifluorotoluene as 92%, p-iodine trifluorotoluene as 0.7%, trifluorotoluene as 7.3%, and control p-iodine trifluorotoluene not to exceed 1%;S5, static stratification: static stratification, the lower layer is an aqueous solution of triethylamine hydrochloride, which is adjusted to PH8 with potassium hydroxide, and the lower layer of triethylamine is applied. S6, rectification: the upper organic layer is the product, and cyclohexane is obtained by desolysis and application, and the rectification is continued to obtain high purity 4-iodine trifluorotoluene 209g and trifluorotoluene 12.9g, with a total yield of 91%;S7. Repeated experiment: After 10 repeated experiments, 10% catalyst can be added each time, and the catalyst can maintain continuous activity. |
Last Update：2024-04-09 02:00:05
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