2-METHYL-6-NITROBENZONITRILE

The Benzonitrile,2-methyl-6-nitro-, with the CAS registry number 1885-76-3, is also known as 6-Nitro-o-tolunitrile. Its EINECS registry number is 217-553-0. This chemical's molecular formula is C₈H₆N₂O₂ and molecular weight is 162.15. What's more, its systematic name and its IUPAC name are the same which is called 2-Methyl-6-nitrobenzonitrile. It should be preserved hermetically and put in a cool, dry place.

Physical properties about Benzonitrile,2-methyl-6-nitro-: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.8; (4)ACD/LogD (pH 7.4): 1.8; (5)ACD/BCF (pH 5.5): 13.62; (6)ACD/BCF (pH 7.4): 13.62; (7)ACD/KOC (pH 5.5): 225.69; (8)ACD/KOC (pH 7.4): 225.69; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 69.61 Å²; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 41.97 cm³; (15)Molar Volume: 128.2 cm³; (16)Surface Tension: 54.3 dyne/cm; (17)Density: 1.26 g/cm³; (18)Flash Point: 151.1 °C; (19)Enthalpy of Vaporization: 56.84 kJ/mol; (20)Boiling Point: 326.2 °C at 760 mmHg; (21)Vapour Pressure: 0.000219 mmHg at 25 °C; (22)Melting point: 108-110 °C.

Uses of Benzonitrile,2-methyl-6-nitro-: it is used to produce other chemicals. For example, it is used to produce 2-Amino-6-methyl-benzonitrile. The reaction occurs with reagent Cyclohexene, solvent Ethanol and catalyst Palladium on charcoal heating for 3 hours. The yield is 69 %.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory systemmay and cause damage to health by inhalation, in contacting with skin and if swallowed. Therefore, you should wear suitable protective clothing. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1c(cccc1C)[N+]([O-])=O
(2) InChI: InChI=1/C8H6N2O2/c1-6-3-2-4-8(10(11)12)7(6)5-9/h2-4H,1H3
(3) InChIKey: BOTPDHNZLRJZOO-UHFFFAOYAS