2,3,4-TRIMETHOXYPHENYLACETONITRILE

The Benzeneacetonitrile,2,3,4-trimethoxy- with CAS registry number 68913-85-9 is also called 2,3,4-Trimethoxyphenylacetonitrile. The IUPAC name is 2-(2,3,4-trimethoxyphenyl)acetonitrile. In addition, the molecular formula is C₁₁H₁₃NO₃ and the molecular weight is 207.23. It is irritating and it should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 0.89; (2)ACD/LogD (pH 5.5): 0.89; (3)ACD/LogD (pH 7.4): 0.89; (4)ACD/BCF (pH 5.5): 2.79; (5)ACD/BCF (pH 7.4): 2.79; (6)ACD/KOC (pH 5.5): 72.46; (7)ACD/KOC (pH 7.4): 72.46; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 51.48 Å²; (11)Index of Refraction: 1.506; (12)Molar Refractivity: 55.75 cm³; (13)Molar Volume: 187.6 cm³; (14)Polarizability: 22.1 ×10^-24cm³; (15)Surface Tension: 36.8 dyne/cm; (16)Density: 1.104 g/cm³; (17)Flash Point: 126.9 °C; (18)Enthalpy of Vaporization: 55.78 kJ/mol; (19)Boiling Point: 316.4 °C at 760 mmHg; (20)Vapour Pressure: 0.00041 mmHg at 25°C.

Preparation of Benzeneacetonitrile,2,3,4-trimethoxy-: it can be prepared by 2-hydroxyimino-3-(2,3,4-trimethoxy-phenyl)-propionic acid. This reaction will need reagent 1,1'-carbonyldiimidazole and solvent benzene. The reaction should react at room temperature for 15 minutes. Then it should react at temperature of 68-70 °C for 1 hour. The yield is about 85%.

Uses of Benzeneacetonitrile,2,3,4-trimethoxy-: it can react with 2-mercapto-benzoic acid methyl ester to get 2-amino-3-(2,3,4-trimethoxy-phenyl)-thiochromen-4-one. This reaction will need reagent sodium tert-butoxide and solvent pyridine. The reaction time is 3 hours by heating. And the yield is about 86%.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1c(OC)c(OC)c(OC)cc1
(2)InChI: InChI=1/C11H13NO3/c1-13-9-5-4-8(6-7-12)10(14-2)11(9)15-3/h4-5H,6H2,1-3H3
(3)InChIKey: RZVUKELRMABJPI-UHFFFAOYAZ