2-CYANO-5-NITROANISOLE

The Benzonitrile,2-methoxy-4-nitro-, with the CAS registry number 101084-96-2, is also known as 4-Nitro-2-methoxybenzonitrile. It belongs to the product categories of API intermediates; Miscellaneous; C8 to C9; Cyanides/Nitriles; Nitrogen Compounds. This chemical's molecular formula is C₈H₆N₂O₃ and molecular weight is 178.1448. Its systematic name is called 2-methoxy-4-nitrobenzonitrile. 

Physical properties of Benzonitrile,2-methoxy-4-nitro-: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.066; (4)ACD/LogD (pH 7.4): 2.066; (5)ACD/BCF (pH 5.5): 21.904; (6)ACD/BCF (pH 7.4): 21.904; (7)ACD/KOC (pH 5.5): 317.078; (8)ACD/KOC (pH 7.4): 317.078; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.563; (13)Molar Refractivity: 43.718 cm³; (14)Molar Volume: 134.587 cm³; (15)Surface Tension: 56.324 dyne/cm; (16)Density: 1.324 g/cm³; (17)Flash Point: 174.271 °C; (18)Enthalpy of Vaporization: 61.074 kJ/mol; (19)Boiling Point: 364.545 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical can be prepared by diazomethane and 2-hydroxy-4-nitro-benzonitrile. This reaction will need reagent diethyl ether. The yield is about 61.2%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. In addition, 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. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: COc1cc(ccc1C#N)[N+](=O)[O-]
(2)InChI: InChI=1/C8H6N2O3/c1-13-8-4-7(10(11)12)3-2-6(8)5-9/h2-4H,1H3
(3)InChIKey: MLIKCKXLGYEGAO-UHFFFAOYAQ