ALPHA,ALPHA,ALPHA-TRIFLUORO-4-CRESOL
alpha,alpha,alpha-Trifluoro-p-cresol
CAS: 402-45-9
Molecular Formula: C7H5F3O
ALPHA,ALPHA,ALPHA-TRIFLUORO-4-CRESOL - Names and Identifiers
| Name | alpha,alpha,alpha-Trifluoro-p-cresol |
| Synonyms | p-Trifluoromethylphenol 4-Trifluoromethylphenol α,α,α-Trifluoro-p-cresol Fluoxetine EP Impurity D 4-Hydroxybenxotrifluoride P-HYDROXYBENZOTRIFLUORIDE p-Hydroxybenzotrifluoride P-(TRIFLUOROMETHYL)PHENOL 4-(TRIFLUOROMETHYL)PHENOL 4-(Trifluoromethyl)phenol Phenol, 4-(trifluoromethyl)- alpha,alpha,alpha-Trifluoro-p-cresol ALPHA,ALPHA,ALPHA-TRIFLUORO-4-CRESOL ALPHA,ALPHA,ALPHA-TRIFLUORO-P-CRESOL alpha,alpha,alpha-Trifluoro-p-cresol,loosecrystals |
| CAS | 402-45-9 |
| EINECS | 206-945-7 |
| InChI | InChI=1/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H |
| InChIKey | BAYGVMXZJBFEMB-UHFFFAOYSA-N |
ALPHA,ALPHA,ALPHA-TRIFLUORO-4-CRESOL - Physico-chemical Properties
| Molecular Formula | C7H5F3O |
| Molar Mass | 162.11 |
| Density | 1.3226 (estimate) |
| Melting Point | 45-47°C(lit.) |
| Boling Point | 71.5-72 °C (8 mmHg) |
| Flash Point | 183°F |
| Water Solubility | Insoluble in water |
| Vapor Presure | 0.506mmHg at 25°C |
| Appearance | yellowish brown crystals |
| Color | White to yellow-brown |
| BRN | 1637019 |
| pKa | pK1:8.675 (25°C) |
| Storage Condition | Store at <= 20°C. |
| Refractive Index | 1.457 |
| MDL | MFCD00002363 |
| Physical and Chemical Properties | Melting point 40-46°C boiling point 71.5-72°C (8 mmHg) flash point 83°C |
| Use | Used as pharmaceutical, pesticide intermediates |
ALPHA,ALPHA,ALPHA-TRIFLUORO-4-CRESOL - Risk and Safety
| Risk Codes | R22 - Harmful if swallowed R37/38 - Irritating to respiratory system and skin. R41 - Risk of serious damage to eyes R36/37/38 - 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. S39 - Wear eye / face protection. S24/25 - Avoid contact with skin and eyes. |
| UN IDs | UN 2926 4.1/PG 2 |
| WGK Germany | 3 |
| HS Code | 29081000 |
| Hazard Note | Irritant/Keep Cold |
| Packing Group | Ⅱ |
ALPHA,ALPHA,ALPHA-TRIFLUORO-4-CRESOL - Reference Information
| NIST chemical information | Information provided by: webbook.nist.gov (external link) |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| preparation | step 1. pretreatment of strongly acidic cation exchange resin: 10g resin is put into a 1000mL beaker, and the resin (macroporous strongly acidic styrene cation exchange resin or strong acid 732 cation resin) is soaked and washed with clear water, place it in the exchange column and soak the resin in a hydrochloric acid solution with a mass percentage concentration of 4-5% for 2-4 hours, then drain the hydrochloric acid solution, and finally rinse with clear water until neutral. step 2: in a 100mL three-mouth flask, 0.1mol(16.1g) p-trifluoromethylaniline and 16.1g macroporous strongly acidic styrene cation exchange resin are sequentially added, the pre-prepared sodium nitrite aqueous solution (0.1mol,6.9g sodium nitrite dissolved in 6mL deionized water) is dripped under stirring, mixed and stirred at a controlled temperature of 0 ℃ for 2 hours, and diazotization reaction is carried out. after the reaction is completed, the mixture is filtered with an 80-100 mesh sieve, the strongly acidic cation exchange resin is separated; the filtrate is heated to 95~100 ℃ and the hydrolysis reaction is directly carried out for 1 hour. After the hydrolysis is completed, the water is removed by atmospheric distillation, and the 71~72 ℃ fraction is collected by vacuum distillation (8mmHg) The corresponding target product p-trifluoromethylphenol has a 90% yield; the separated cation exchange resin needs to be regenerated, and it is soaked in an exchange column with a mass percentage concentration of 8% hydrochloric acid for 2 hours, after draining the hydrochloric acid solution, finally washing with deionized water until pH = 4.5~6.5, it can be recycled, and the next batch of synthesis reaction can be carried out according to the material ratio of the previous batch. |
| Preparation method | Chlorosilane and bromotrifluoromethane react at -59 ℃ to produce trifluoromethyl silane, trifluoromethyl silane and benzoquinone in the presence of a catalyst React to obtain 4-triethylsiloxyl-4-trifluoromethyl -2, 5-cyclohexadien-1-one, and zinc powder is reduced to obtain p-trifluoromethyl phenol with a yield of 71%. This method avoids the use of hydrofluoric acid in the traditional process, but the reaction must be carried out under anhydrous conditions. If there is water, under the action of water and alkali, trifluoromethylsilane will quickly become silanol. The catalysts used in the reaction are all bases. There is no connection between the strength of the base and the catalytic activity. The role of the catalyst in the reaction is not clear, but without a catalyst, the reaction cannot proceed. |
| use | p-trifluoromethylphenol is an important fluorine-containing organic medicine and pesticide intermediate, which can be widely used in a variety of new anticancer drugs, anti-AIDS drugs, The synthesis of diabetes drugs, anti-inflammatory drugs and the development of pesticides and herbicides. |
Last Update：2024-04-09 21:04:16
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View History
ALPHA,ALPHA,ALPHA-TRIFLUORO-4-CRESOL
13,21-Didehydrochaparrinone
4-trimethylsiloxybenzaldehyde
避蚊胺(DEET)N,N-二乙基间甲苯甲酰胺
胺丙二醯脲
TYRPHOSTIN AG 9
Platinum, dichloro(1,2-cyclohexanediylmethylene)bis(pyridine)-, (OC-6-14)-
4-FLUOROPHENYL METHYL SULFIDE
1,4-丁二胺二盐酸盐-D8
CarbaMic acid, [2-[[(3,4-dichlorophenyl)Methyl]aMino]ethyl]-, 1,1-diMethylethyl ester (9CI)
13,21-Didehydrochaparrinone
4-trimethylsiloxybenzaldehyde
避蚊胺(DEET)N,N-二乙基间甲苯甲酰胺
胺丙二醯脲
TYRPHOSTIN AG 9
Platinum, dichloro(1,2-cyclohexanediylmethylene)bis(pyridine)-, (OC-6-14)-
4-FLUOROPHENYL METHYL SULFIDE
1,4-丁二胺二盐酸盐-D8
CarbaMic acid, [2-[[(3,4-dichlorophenyl)Methyl]aMino]ethyl]-, 1,1-diMethylethyl ester (9CI)