| Identification | More | [Name]
3,5-DIMETHOXYPHENYLACETONITRILE | [CAS]
13388-75-5 | [Synonyms]
3,5-DIMETHOXY-BENZENEACETONITRILE
3,5-DIMETHOXYPHENYLACETONITRILE
HOMOVERATONITRILE
TIMTEC-BB SBB005899
3,5-Dimethoxyphenylacetonitrile, 98+%
Benzeneacetonitrile,3,5-dimethoxy-
2-(3,5-dimethoxyphenyl)acetonitrile | [Molecular Formula]
C10H11NO2 | [MDL Number]
MFCD00016395 | [Molecular Weight]
177.2 | [MOL File]
13388-75-5.mol |
| Chemical Properties | Back Directory | [Melting point ]
54-57 °C(lit.)
| [Boiling point ]
316.7±27.0 °C(Predicted) | [density ]
1.082±0.06 g/cm3(Predicted) | [Fp ]
>230 °F
| [storage temp. ]
Sealed in dry,Room Temperature | [solubility ]
soluble in Dichloromethane, Ethyl Acetate | [form ]
powder to crystal | [color ]
White to Orange to Green | [BRN ]
2096481 | [InChI]
InChI=1S/C10H11NO2/c1-12-9-5-8(3-4-11)6-10(7-9)13-2/h5-7H,3H2,1-2H3 | [InChIKey]
UUNRWZQWCNTSCV-UHFFFAOYSA-N | [SMILES]
C1(CC#N)=CC(OC)=CC(OC)=C1 | [CAS DataBase Reference]
13388-75-5(CAS DataBase Reference) |
| Safety Data | Back Directory | [Symbol(GHS) ]
GHS07 | [Signal word ]
Warning | [Hazard statements ]
H302-H312 | [Precautionary statements ]
P280h | [Hazard Codes ]
Xn,T | [Risk Statements ]
R22:Harmful if swallowed. | [Safety Statements ]
S36/37:Wear suitable protective clothing and gloves . | [RIDADR ]
3439 | [WGK Germany ]
3
| [HazardClass ]
6.1 | [PackingGroup ]
III | [HS Code ]
29269090 | [Storage Class]
11 - Combustible Solids | [Hazard Classifications]
Acute Tox. 4 Oral |
| Hazard Information | Back Directory | [Chemical Properties]
Yellow Solid | [Uses]
(3,5-Dimethoxyphenyl)acetonitrile (cas# 13388-75-5) is a compound useful in organic synthesis. | [Synthesis]
General procedure for the synthesis of 3,5-dimethoxyphenylacetonitrile from trimethylsilyl cyanide and 3,5-dimethoxybenzyl bromide: In 100 mL of acetonitrile, 2.310 g (0.01 mol) of 3,5-dimethoxy-4-bromobenzyl bromide, 1.485 g (0.015 mol) of trimethylsilyl cyanide, and 4.725 g (0.015 mol) of tetra butylammonium fluoride in a 30 mL three-neck flask. The mixture was stirred and heated to reflux and the reaction was carried out for 6 hours, during which time the progress of the reaction was monitored by thin layer chromatography (TLC). Upon completion of the reaction, it was cooled to room temperature and the reaction solution was poured into 100 mL of ice water and stirred until a white solid precipitated. The solid was collected by filtration, washed with 50% methanol and dried to afford the target compound 3,5-dimethoxyphenylacetonitrile in 66.7% yield. | [Purification Methods]
Crystallise the nitrile from MeOH or pet ether (b 90-110o). [Adams et al. J Am Chem Soc 70 664 1948, Sankaraman et al. J Am Chem Soc 109 5235 1987, Beilstein 10 I 198, 10 II 269, 10 III 1470.] | [References]
[1] Patent: CN105503652, 2016, A. Location in patent: Paragraph 0048; 0049
[2] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 1, p. 81 - 85 |
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