Einecs 245-703-5
4-isopropylresorcinol
CAS: 23504-03-2
Molecular Formula: C9H12O2
Einecs 245-703-5 - Names and Identifiers
| Name | 4-isopropylresorcinol |
| Synonyms | 245-703-5 Einecs 245-703-5 4-isopropylresorcinol 4-Isopropylbenzene-1,3-diol 4-propan-2-ylbenzene-1,3-diol 4-(propan-2-yl)benzene-1,3-diol 4-(1-Methylethyl)-1,3-benzenediol 1,3-Benzenediol, 4-(1-Methylethyl)- 1,3-benzenediol, 4-(1-methylethyl)- 4-Isopropylresorcinol, 1,3-Dihydroxy-4-(prop-2-yl)benzene |
| CAS | 23504-03-2 |
| EINECS | 245-703-5 |
| InChI | InChI=1/C9H12O2/c1-6(2)8-4-3-7(10)5-9(8)11/h3-6,10-11H,1-2H3 |
Einecs 245-703-5 - Physico-chemical Properties
| Molecular Formula | C9H12O2 |
| Molar Mass | 152.19 |
| Density | 1.116±0.06 g/cm3(Predicted) |
| Melting Point | 105 °C |
| Boling Point | 114 °C(Press: 0.2 Torr) |
| Flash Point | 133.8°C |
| Vapor Presure | 0.00257mmHg at 25°C |
| pKa | 10.03±0.18(Predicted) |
| Storage Condition | Sealed in dry,Room Temperature |
| Refractive Index | 1.561 |
Einecs 245-703-5 - Risk and Safety
| Hazard Class | IRRITANT |
Einecs 245-703-5 - Reference Information
| Uses | 4-isopropylbenzene-1, 3-diol is used as a reagent for the synthesis of 3, 5-disubstituted-4-alkynylisoxazole, as HSP90 inhibitor, has an inhibitory effect on various human cancer cell strains. |
| preparation | (1) preparation of 1-(2,4-bis (benzyloxy) phenyl) ethanone (compound I-2) 2, 4-dihydroxyacetophenone I-1(9.12g,60.00mmol) and potassium carbonate (21.00g,151.00mmol) are added to a 500mL two-mouth bottle equipped with a reflux condenser tube, 200mL of acetonitrile was heated and refluxed in an oil bath pan at 80 ℃ for 1h, and then benzyl bromide (14.70mL,144.00mmol) was injected with a syringe to continue refluxing overnight. TLC (thin layer chromatography) detection reaction until the starting material reaction is complete, cooling to room temperature, Brinell funnel filtration, dichloromethane washing residue, collecting filtrate, spin evaporation to remove solvent to obtain brown oil. Add ether to the oil, stir to produce white flocculent precipitate, filter by sand core funnel and then wash with ether, repeat the above operation twice to obtain 15.80g of white solid, which is the compound I-2 with a yield of 79%. Mass spectrometry monitoring ESI-MS m/z:333.0(M H). (2) Preparation of (((4-prop-1-en-2-yl)-1,3-(dioxy)) bis (methylene)) diphenyl (compound I-3) Potassium tert-butoxide (4.72g,42.15mmol) and triphenylphosphorus iodomethane (17.88g,42.15mmol) are added to a 250mL two-mouth bottle filled with a dropping funnel, inject anhydrous THF (tetrahydrofuran) and stir for 1h at 0 ℃ and nitrogen protection. Then 1-(2,4-bis (benzyloxy) phenyl) ethanone I-2(10.76g,32,42mmol) is completely dissolved in anhydrous THF, injected into a dropping funnel, and then slowly dropped into the reaction system through the dropping funnel. After the dropping is completely added, the reaction is stirred for 1h, and then the reaction is stirred overnight at room temperature. TLC monitors that after the reaction of the starting raw material is complete, the reaction solvent is removed by spin evaporation, the residue obtained by ethyl acetate is dissolved, extracted three times with water, and once with saturated sodium chloride aqueous solution, the ethyl acetate layer is collected, then dried with anhydrous sodium sulfate, and the organic agent is removed by spin evaporation, and finally 8.45g of white solid is obtained by silica gel column purification, which is the compound I-3, and the yield is 79%. (3) Preparation of 4-isopropylbenzene -1,3-diol (compound I-4) I-3(350.00g,1.06mol),35g of 10% palladium carbon, 1mL of formic acid and 1L of ethanol were added into a 2L autoclave, hydrogen was introduced and heated to 78 ℃ for reflux for two days. After the reaction is complete, cool to room temperature, filter the reaction liquid with a Brinell funnel filled with diatomite, wash with ethanol, collect the filtrate, spin evaporate to remove the organic solvent, and finally purify with a silica gel column to obtain 130g of white solid, which is the compound I-4 and the yield is 80%. |
Last Update：2024-04-10 22:29:15
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