2,3,4-TRIMETHOXYBENZONITRILE

The Benzonitrile,2,3,4-trimethoxy- is an organic compound with the formula C₁₀H₁₁NO₃. Its CAS registry number is 43020-38-8. The IUPAC name of this chemical is 2,3,4-triMethoxybenzonitrile. In addition, the molecular weight is 193.2. It belongs to the product category of Aromatic Nitriles. Its EINECS registry number is 256-049-5. 

Physical properties about Benzonitrile,2,3,4-trimethoxy- are: (1)ACD/LogP: 1.57; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.57; (4)ACD/LogD (pH 7.4): 1.57; (5)ACD/BCF (pH 5.5): 9.2; (6)ACD/BCF (pH 7.4): 9.2; (7)ACD/KOC (pH 5.5): 170.43; (8)ACD/KOC (pH 7.4): 170.43; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 51.48 Å²; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 50.41 cm³; (15)Molar Volume: 167.2 cm³; (16)Polarizability: 19.98×10^-24 cm³; (17)Surface Tension: 43.2 dyne/cm; (18)Density: 1.15 g/cm³; (19)Flash Point: 127.8 °C; (20)Enthalpy of Vaporization: 55.2 kJ/mol; (21)Boiling Point: 311.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000576 mmHg at 25 °C.

Preparation of Benzonitrile,2,3,4-trimethoxy-: this chemical can be prepared by 2,3,4-trimethoxy-benzaldehyde. This reaction needs reagents hydroxylamine hydrochloride and mexican bentonite and other condition of irradiation for 15 min. The yield is 86 %. The reaction equation is as followed:

When you are dealing with this chemical, you should be very careful. This chemical is harmful by inhalation, in contact with skin and if swallowed and may cause damage to health. It is also irritating to eyes, respiratory system and skin. In addition, in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You also should wear suitable gloves and eye/face protection. And this chemical should be stored in a cool, dry and sealing place.

You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1c(OC)c(OC)c(OC)cc1
(2) InChI: InChI=1/C10H11NO3/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5H,1-3H3
(3) InChIKey: YCSGHMDKBZNXJC-UHFFFAOYAS