2-methoxy-6-nitrobenzonitrile

The 6-Methoxy-2-nitrobenzonitrile, with the CAS registry number 38469-85-1, is also known as 2-Cyano-3-nitroanisole. Its EINECS number is 253-961-5. This chemical's molecular formula is C₈H₆N₂O₃ and molecular weight is 178.14. What's more, its systematic name is 2-Methoxy-6-nitrobenzonitrile.

Physical properties of 6-Methoxy-2-nitrobenzonitrilee are: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.85; (4)ACD/LogD (pH 7.4): 1.85; (5)ACD/BCF (pH 5.5): 15.06; (6)ACD/BCF (pH 7.4): 15.06; (7)ACD/KOC (pH 5.5): 242.49; (8)ACD/KOC (pH 7.4): 242.49; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 78.84 Å²; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 43.71 cm³; (15)Molar Volume: 134.5 cm³; (16)Polarizability: 17.33×10^-24 cm³; (17)Surface Tension: 56.3 dyne/cm; (18)Density: 1.32 g/cm³; (19)Flash Point: 174.3 °C; (20)Enthalpy of Vaporization: 61.07 kJ/mol; (21)Boiling Point: 364.5 °C at 760 mmHg; (22)Vapour Pressure: 1.67E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,6-dinitro-benzonitrile and methanol; sodium salt at the ambient temperature. This reaction will need solvent methanol or dimethylformamide with the reaction time of 2 hours. The yield is about 49%.

Uses of 6-Methoxy-2-nitrobenzonitrile: it can be used to produce 2-amino-6-methoxy-benzonitrile by heating. It will need reagent cyclohexene and solvent ethanol with the reaction time of 3 hours. This reaction will also need catalyst palladium on charcoal. The yield is about 60%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=CC=CC(=C1C#N)[N+](=O)[O-]
(2)InChI: InChI=1S/C8H6N2O3/c1-13-8-4-2-3-7(10(11)12)6(8)5-9/h2-4H,1H3
(3)InChIKey: ZHJPRHIYTNVTLI-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LDLo	oral	500 mg/kg (500 mg/kg)		National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 32, 1953.