Benzeneacetonitrile,4-methoxy-

Cyanide and its compounds are on the Community Right-To-Know List. Reported in EPA TSCA Inventory.

The CAS registry number of 4-Methoxybenzyl cyanide is 104-47-2. Its EINECS registry number is 203-206-0. The IUPAC name is 2-(4-methoxyphenyl)acetonitrile. In addition, the molecular formula is C₉H₉NO and the molecular weight is 147.17. It is also called p-methoxybenzeneacetonitrile. What's more, it is a kind of clear colorless to slightly yellow liquid and belongs to the classes of Aromatic Nitriles; Phenyls & Phenyl-Het; Nitriles. What's more, it should be stored in sealed container, and put in a cool and dry place. The storage place must stay away from oxidant, the fire, heat source and water source.

Physical properties about this chemical are: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.36; (4)ACD/LogD (pH 7.4): 1.36; (5)ACD/BCF (pH 5.5): 6.41; (6)ACD/BCF (pH 7.4): 6.41; (7)ACD/KOC (pH 5.5): 131.59; (8)ACD/KOC (pH 7.4): 131.59; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 33.02 Å²; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 42.39 cm³; (15)Molar Volume: 139.6 cm³; (16)Polarizability: 16.8 ×10^-24cm³; (17)Surface Tension: 38.9 dyne/cm; (18)Density: 1.053 g/cm³; (19)Flash Point: 112 °C; (20)Enthalpy of Vaporization: 52.56 kJ/mol; (21)Boiling Point: 286.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00263 mmHg at 25°C.

Preparation of 4-Methoxybenzyl cyanide: it can be prepared by p-methoxychlorobenzyl through nitrile reaction. In addition, it also can be obtained by 1-(4-Methoxyphenyl)-2-nitroethane. This reaction will need reagents Sn(SPh)₄, Bu₃P, DEAD and DMAP, and solvent CH₂Cl₂. The reaction time is 5 minutes at reaction temperature of 0 °C. The yield is about 99%.

Uses of 4-Methoxybenzyl cyanide: it is used as intermediates for antidepressant drug and organic synthesis. And it can be used to get β-(p-methoxybenzene)ethylamine. In addition, it can be used to get ethyl 4-methoxyphenylacetimidate hydrochloride. This reaction will need reagent HCl-gas and solvent ethanol. The reaction time is 72 hours at reaction temperature of 4 °C. The yield is about 97%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. And it is irritating to eyes, respiratory system and skin. Moreover, it is harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.). In addition, you should avoid release to the environment and you can refer to special instructions safety data sheet.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1ccc(OC)cc1
(2)InChI: InChI=1/C9H9NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
(3)InChIKey: PACGLQCRGWFBJH-UHFFFAOYAS

The toxicity data is as follows: