| Identification | More | [Name]
3,5-Dimethoxybenzonitrile | [CAS]
19179-31-8 | [Synonyms]
3,5-DIMETHOXYBENZONITRILE
TIMTEC-BB SBB008557
3,5-dimethoxy-benzonitril
3,5-DIMETHOXYBENZONITRILE/3,5-DIMETHOXYLPHENYL CYANIDE | [EINECS(EC#)]
242-858-0 | [Molecular Formula]
C9H9NO2 | [MDL Number]
MFCD00001804 | [Molecular Weight]
163.17 | [MOL File]
19179-31-8.mol |
| Chemical Properties | Back Directory | [Appearance]
white to beige or grey crystalline powder | [Melting point ]
87-89 °C(lit.) | [Boiling point ]
290.25°C (rough estimate) | [density ]
1.2021 (rough estimate) | [refractive index ]
1.5300 (estimate) | [storage temp. ]
Sealed in dry,Room Temperature | [form ]
powder | [InChI]
InChI=1S/C9H9NO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,1-2H3 | [InChIKey]
NVTHWSJNXVDIKR-UHFFFAOYSA-N | [SMILES]
C(#N)C1=CC(OC)=CC(OC)=C1 | [CAS DataBase Reference]
19179-31-8(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xn,Xi | [Risk Statements ]
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
S36/37:Wear suitable protective clothing and gloves . | [RIDADR ]
3276 | [WGK Germany ]
3
| [RTECS ]
DI4355800
| [HazardClass ]
6.1 | [PackingGroup ]
III | [HS Code ]
29269090 | [Toxicity]
mouse,LD50,intraperitoneal,1gm/kg (1000mg/kg),Farmaco, Edizione Scientifica. Vol. 41, Pg. 41, 1986. |
| Hazard Information | Back Directory | [Chemical Properties]
white to beige or grey crystalline powder | [Synthesis]
General procedure for the synthesis of 3,5-dimethoxybenzonitrile from 3,5-dimethoxybenzenemethanol: In a 25 mL Schlenk tube equipped with a magnetic stirrer, CuCl (0.05 mmol, 5 mol%), DABCO (0.10 mmol, 10 mol%), and 4-HO-TEMPO (0.05 mmol, 5 mol%) were added in turn . Subsequently, a solution of 3,5-dimethoxybenzyl alcohol (1 mmol) and ammonia (25-28%, 3 mmol, 3.0 equiv) in acetonitrile (2 mL) was added. The reaction mixture was stirred at room temperature for 24 h under argon protection. The reaction process was monitored by thin layer chromatography (TLC). Upon completion of the reaction, the mixture was diluted with water and extracted with ethyl acetate. The organic layers were combined and dried with anhydrous magnesium sulfate. Subsequently, the organic layer was concentrated under reduced pressure and the crude product was purified by column chromatography to afford the target product 3,5-dimethoxybenzonitrile. | [References]
[1] Chinese Chemical Letters, 2018, vol. 29, # 3, p. 464 - 466
[2] Applied Organometallic Chemistry, 2018, vol. 32, # 4, |
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