3-Methoxybenzonitrile

The 3-Methoxybenzonitrile, with the CAS registry number 1527-89-5, is also known as m-Methoxybenzonitrile. It belongs to the product categories of Aromatic Nitriles; Phenyls & Phenyl-Het; Nitriles; C8 to C9; Cyanides/Nitriles; Nitrogen Compounds. Its EINECS number is 216-201-3. This chemical's molecular formula is C₈H₇NO and molecular weight is 133.15. What's more, its systematic name is 3-Methoxybenzonitrile. This chemical should be sealed and stored in a cool and dry place. Moreover, it should be ensured that the workshop is well ventilated or equipped with exhaust devices.

Physical properties of 3-Methoxybenzonitrile are: (1)ACD/LogP: 1.963; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.96; (4)ACD/LogD (pH 7.4): 1.96; (5)ACD/BCF (pH 5.5): 18.28; (6)ACD/BCF (pH 7.4): 18.28; (7)ACD/KOC (pH 5.5): 278.58; (8)ACD/KOC (pH 7.4): 278.58; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 33.02 Å²; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 37.685 cm³; (15)Molar Volume: 122.552 cm³; (16)Polarizability: 14.94×10^-24cm³; (17)Surface Tension: 41.8 dyne/cm; (18)Density: 1.086 g/cm³; (19)Flash Point: 105 °C; (20)Enthalpy of Vaporization: 46.987 kJ/mol; (21)Boiling Point: 233.166 °C at 760 mmHg; (22)Vapour Pressure: 0.06 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-methoxy-benzaldehyde by heating. This reaction will need reagent PhNHCO₂NH₂·TsOH and solvent toluene with the reaction time of 0.5 hour. The yield is about 91%.

Uses of 3-Methoxybenzonitrile: it can be used to produce 3-methoxy-benzamide at the temperature of 50 °C. It will need reagents sodium perborate tetrahydrate, water and solvent methanol with the reaction time of hours. The yield is about 87%.

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. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1cc(OC)ccc1
(2)Std. InChI: InChI=1S/C8H7NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,1H3
(3)Std. InChIKey: KLXSUMLEPNAZFK-UHFFFAOYSA-N