3,5-Dimethyl-4-hydroxybenzonitrile CAS#: 4198-90-7; ChemWhat Código: 62810
Identificación
| Nombre del producto | 3,5-Dimethyl-4-hydroxybenzonitrile CAS#: 4198-90-7 |
| Nombre IUPAC | 4-hydroxy-3,5-dimethylbenzonitrile |
| Estructura molecular |  |
| Número de registro CAS | 4198-90-7 |
| Sinónimos | 4-Hydroxy-3,5-dimethylbenzonitrile 3,5-Dimethyl-4-hydroxybenzonitrile 4198-90-7 4-ciano-2,6-dimetilfenol 2,6-dimetil-4-cianofenol 4-Hydroxy-3,5-DiMethyl-Benzonitrile BENZONITRILE, 3,5-DIMETHYL-4-HYDROXY- FP7F5WF7R4 CHEMBL4207620 MFCD00221716 BR 2574734 UNII-FP7F5WF7R4 BENZONITRILE, 4-HYDROXY-3,5-DIMETHYL- SCHEMBL197918 DTXSID00194791 CHEBI: 194833 3,5,-dimethyl-4-hydroxybenzonitrile 3,5-dimethyl-4-hydroxy-benzonitrile 4-hydroxy-3,5-dimethyl benzonitrile BDBM50458420 4-hydroxy 3, 5-dimethyl benzonitrile AKOS005256952 AC-8502 CS-W020066 DS-0804 MCULE-8888349386 PB30622 PS-4473 SB10009 AC-19781 BP-10033 3,5-Dimethyl-4-hydroxybenzonitrile, 97% 4-Hydroxy-3,5-dimethylbenzonitrile, 98% DB-028298 A6884 AM20060814 D2790 NS00077814 EN300-91953 J-515484 |
| Fórmula molecular | C9H9NO |
| Peso molecular | 147.17 |
| InChI | InChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3 |
| Clave InChI | WFYGXOWFEIOHCZ-UHFFFAOYSA-N |
| Canónico SMILES | CC1=CC(=CC(=C1O)C)C#N |
| Información de patentes | ||
| Identificación de la patente | Título | Fecha de publicación |
| WO2023 / 176725 | ALLYL ETHER COMPOUND AND METHOD FOR PRODUCING SAME, CURABLE RESIN COMPOSITION, VARNISH, PREPREG, CURED PRODUCT, POLYPHENYLENE ETHER RESIN CURING AGENT, AND CRYSTALS AND METHOD FOR PRODUCING SAME | 2023 |
| CN104530078 | A thieno [3, 2 – d] pyrimidine derivative and its preparation method and application | 2017 |
| US2013 / 23563 | AMIDINOANILINE DERIVATIVE | 2013 |
| EP2213650 | SUBSTITUTED DIPHENYLAMINES AS INHIBITORS OF REVERSE TRANSCRIPTASE, PROCESS OF PREPARING THEM AND USE THEREOF | 2010 |
Datos físicos
| Apariencia | Sólido blanco |
| Punto de fusión, ° C | Solvente (Punto de Fusión) |
| 72 – 74 | |
| 165 – 166 | |
| 96 – 98 | |
| 125 | aq. etanol |
| 124 – 125 | |
| 124 – 124.4 | éter de petróleo |
Spectra
| Descripción (espectroscopia de RMN) | Núcleo (espectroscopia de RMN) | Disolventes (espectroscopia de RMN) | Frecuencia (espectroscopia de RMN), MHz |
| Desplazamientos químicos, espectro | 1H | cloroformo-d1 | 400 |
| Desplazamientos químicos, espectro | 1H | cloroformo-d1 | |
| Desplazamientos químicos, espectro | 13C | cloroformo-d1 | |
| Desplazamientos químicos, espectro | 1H | dimetilsulfóxido-d6 | 400 |
Ruta de Síntesis (ROS)
| Condiciones | Rendimiento |
| With N-ethyl-N,N-diisopropylamine In 1,4-dioxane at 70℃; for 2h; Procedimiento experimental A mixture of 2,4,6-trimethylpyrimidine II(110 mmol, 20.0 g) and 3,5-dimethyl-4-hydroxybenzonitrile III (110mmol, 16.2 g) Was reacted with N, N-diisopropylethylamine (DIEA) (132 mmol, 17. Og) in 100 mL of 1,4-dioxane at 70 ° C for 2 h, When the reaction solution was cooled to about 10 ° C, A 200 mL aqueous solution was slowly added to the reaction solution and stirred for 30 min, filtered and dried in vacuo to give 29.8 g of intermediate IV in a yield of 92.5% | 92.5% |
| With N-ethyl-N,N-diisopropylamine In 1,4-dioxane at 70℃; for 2h; Procedimiento experimental 4.1.4 4-((2,6-Dichloropyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile (7) 2,4,6-trichloropyrimidine (6, 11mmol, 2.0g), DIEPA (13mmol, 1.7g) and 4-hydroxy-3,5-dimethylbenzonitrile (11mmol, 1.6g) were dissolved in 10mL 1,4-dioxane and the mixed solution were heated at 70°C for 2h. After the reaction mixture was brought to room temperature, 50mL cold water was poured into the mixture and stirred for another 30min, filtrated. The wet cake was dried at 55-60°C under vacuum to give the intermediate 7 as white solid with a yield of 92%, mp: 207-209°C. 1H NMR (400MHz, DMSO-d6, ppm) δ: 7.76 (s, 2H, C3,C5-Ph-H), 7.64 (s, 1H, pyrimidine-H), 2.12 (s, 6H). ESI-MS: m/z 294.2 [M+1]+. C13H9Cl2N3O (293.01). | 92% |
| With N-ethyl-N,N-diisopropylamine In 1,4-dioxane at 70℃; for 2h; Procedimiento experimental Weigh 2,4,6-trichloropyrimidine (2.0g, 10.9mmol), 4-hydroxy-3,5-dimethylbenzonitrile (1.6g, 10.9mmol) and N,-diisopropylethylamine (3.6ml, 21.8mmol) in 25mL of 1,4-dioxane solution, stirred at 70 °C for 2h. After the reaction was detected by TLC, after the reaction solution was cooled, 100 mL of water was slowly added thereto, stirring was continued for 30 min, filtration was performed, and the vacuum drying oven was used for drying. A white solid was obtained as the compound 4-((2,6-dichloropyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile (2) in a yield of 91.8%. | 91.8% |
Seguridad y riesgos
| Pictograma (s) |   |
| Signal | Peligro |
| Declaraciones de peligro GHS | H300 (86.67%): Mortal en caso de ingestión [Peligro Toxicidad aguda, oral] H302 (11.11%): Nocivo en caso de ingestión [Advertencia toxicidad aguda, oral] H315 (13.33%): Causa irritación de la piel [Advertencia Corrosión / irritación de la piel] H319 (100%): Causa irritación ocular grave [Advertencia: daño ocular grave / irritación ocular] H335 (11.11%): Puede causar irritación respiratoria [Advertencia Toxicidad específica en órganos diana, exposición única; Irritación del tracto respiratorio] |
| Códigos de declaración de precaución | P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (La declaración correspondiente a cada código P se puede encontrar en el Clasificación GHS del IRS.) |
Otros datos
| Bajo la temperatura ambiente y lejos de la luz. | |
| Código SA | |
| Almacenamiento | Bajo la temperatura ambiente y lejos de la luz. |
| Vida útil | un año |
| Precio de mercado |
| Semejanza a las drogas | |
| Componente de reglas de Lipinski | |
| Peso molecular | 94147.177 |
| iniciar sesión | 1.791 |
| HBA | 1 |
| HBD | 1 |
| Reglas a juego de Lipinski | 4 |
| Componente de reglas veber | |
| Área de superficie polar (PSA) | 44.02 |
| Enlace rotativo (RotB) | 0 |
| Reglas Veber a juego | 2 |
| Patrón de uso |
| 3,5-Dimethyl-4-hydroxybenzonitrile CAS 4198-90-7 used as an intermediate in the synthesis of various drugs. |
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