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| | 4-hydroxy-3,5-dimethyl-benzenecarbonitrile Basic information |
| | 4-hydroxy-3,5-dimethyl-benzenecarbonitrile Chemical Properties |
| Melting point | 123-127 °C | | Boiling point | 267.28°C (rough estimate) | | density | 1.1135 (rough estimate) | | vapor pressure | 0.005Pa at 25℃ | | refractive index | 1.5290 (estimate) | | storage temp. | Inert atmosphere,Room Temperature | | solubility | soluble in Methanol | | form | Crystalline Powder | | pka | pK1:8.27 (25°C) | | color | White to beige | | Water Solubility | 320mg/L at 20℃ | | InChI | InChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3 | | InChIKey | WFYGXOWFEIOHCZ-UHFFFAOYSA-N | | SMILES | C(#N)C1=CC(C)=C(O)C(C)=C1 | | LogP | 1.6 at 20℃ | | CAS DataBase Reference | 4198-90-7(CAS DataBase Reference) |
| Hazard Codes | T,Xn,Xi | | Risk Statements | 25-36-32-20/21/22-36/37/38 | | Safety Statements | 26-45-36/37 | | RIDADR | UN 2811 6.1/PG 3 | | WGK Germany | 3 | | RTECS | DI4359000 | | Hazard Note | Toxic | | HazardClass | IRRITANT | | HS Code | 29269095 | | Storage Class | 6.1A - Combustible acute toxic Cat. 1 and 2
very toxic hazardous materials | | Hazard Classifications | Acute Tox. 2 Oral
Eye Irrit. 2 | | Toxicity | mouse,LD50,intraperitoneal,650mg/kg (650mg/kg),Journal of Medicinal and Pharmaceutical Chemistry. Vol. 2, Pg. 201, 1960. |
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ACROS
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| | 4-hydroxy-3,5-dimethyl-benzenecarbonitrile Usage And Synthesis |
| Chemical Properties | White to beige crystalline powder | | Uses | Intermediate in the preparation of HIV replication inhibitors. | | Definition | ChEBI: 4-Hydroxy-3,5-dimethylbenzonitrile is a hydroxytoluene. | | Flammability and Explosibility | Not classified | | Synthesis | GENERAL STEPS: Under nitrogen protection, 4-bromo-2,6-dimethylphenol (0.250 mmol), malononitrile (0.500 mmol), palladium catalyst (0.005 mmol), CuI (0.125 mmol), 1,10-phenanthroline (0.063 mmol), t-BuONa (0.500 mmol) and KF ( 0.500 mmol) were dissolved in DMF or NMP (1 mL). The reaction mixture was stirred at 130 °C for 24 hours. After the reaction was completed, the reaction mixture was diluted with EtOAc (4.0 mL), filtered through the diatomite layer and the diatomite layer was washed with EtOAc. The filtrate and washings were combined and concentrated under reduced pressure to remove the solvent to give the crude product. The reaction conversion was determined by GC analysis. The crude product was purified by silica gel column chromatography to give pure 3,5-dimethyl-4-hydroxybenzonitrile. | | References | [1] Synlett, 2014, vol. 25, # 4, p. 547 - 550 |
| | 4-hydroxy-3,5-dimethyl-benzenecarbonitrile Preparation Products And Raw materials |
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