3,4,5-TRIMETHOXY-2-(METHOXYMETHYL)CINNAMONITRILE

The 2-Propenenitrile,2-(methoxymethyl)-3-(3,4,5-trimethoxyphenyl)- with CAS registry number of 7520-69-6 is also called 2-(methoxymethyl)-3-(3,4,5-trimethoxyphenyl)acrylonitrile. Its IUPAC name is called (E)-2-(methoxymethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile. Its EINECS registry number is 231-378-7.

Physical properties about this chemical are: (1) ACD/LogP: 2.54; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.54; (4) ACD/LogD (pH 7.4): 2.54; (5) ACD/BCF (pH 5.5): 50.46; (6) ACD/BCF (pH 7.4): 50.46; (7) ACD/KOC (pH 5.5): 576.24; (8) ACD/KOC (pH 7.4): 576.24; (9) #H bond acceptors: 5; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 6; (12) Polar Surface Area: 60.71 Ų; (13) Index of Refraction: 1.533; (14) Molar Refractivity: 72.94 cm³; (15) Molar Volume: 234.9 cm³; (16) Polarizability: 28.91×10^-24 cm³; (17) Surface Tension: 38.1 dyne/cm; (18) Density: 1.12 g/cm³; (19) Flash Point: 170.7 °C; (20) Enthalpy of Vaporization: 68.39 kJ/mol; (21) Boiling Point: 428.7 °C at 760 mmHg; (22) Vapour Pressure: 1.48E-07 mmHg at 25°C.

Preparation of 2-Propenenitrile,2-(methoxymethyl)-3-(3,4,5-trimethoxyphenyl)-: this chemical is prepared by acrylonitrile and methanol; sodium salt.

The reaction occurs with reagent methanol at ambient temperature. The yield is 82%.

Uses of 2-Propenenitrile,2-(methoxymethyl)-3-(3,4,5-trimethoxyphenyl)-: it can react with methanol; sodium salt to give 3-methoxy-2-methyl-3-(3,4,5-trimethoxy-phenyl)-acrylonitrile, 2-Cyan-3-(3,4,5-trimethoxy-phenyl)-propionaldehyd-dimethylacetal and 3-methoxy-2-(3,4,5-trimethoxybenzyl)propiononitrile.

The reaction needs reagent dimethylsulfoxide, and will occur at temperature of 70 - 75 °C for 1.5 hours. The yield is 79%.

You can still convert the following datas into molecular structure:
(1) SMILES: COCC(=CC1=CC(=C(C(=C1)OC)OC)OC)C#N;
(2) InChI: InChI=1/C14H17NO4/c1-16-9-11(8-15)5-10-6-12(17-2)14(19-4)13(7-10)18-3/h5-7H,9H2,1-4H3/b11-5+;
(3) InChIKey: RMKSZKNEPFLURM-VZUCSPMQBQ;
(4) Std. InChI: InChI=1S/C14H17NO4/c1-16-9-11(8-15)5-10-6-12(17-2)14(19-4)13(7-10)18-3/h5-7H,9H2,1-4H3/b11-5+;
(5) Std. InChIKey: RMKSZKNEPFLURM-VZUCSPMQSA-N