2-METHYL-4-NITROANISOLE 97

The 1-methoxy-2-methyl-4-nitro-benzene, with the CAS registry number 50741-92-9 and EINECS registry number 256-748-5, has the systematic name and IUPAC name of 1-methoxy-2-methyl-4-nitrobenzene. It is a kind of off-white solid, and belongs to the following product categories: Aromatics Compounds; Aromatics; Nitro Compounds; Nitrogen Compounds; Organic Building Blocks. And the molecular formula of the chemical is C₈H₉NO₃.

The characteristics of 1-methoxy-2-methyl-4-nitro-benzene are as followings: (1)ACD/LogP: 2.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.49; (4)ACD/LogD (pH 7.4): 2.49; (5)ACD/BCF (pH 5.5): 45.97; (6)ACD/BCF (pH 7.4): 45.97; (7)ACD/KOC (pH 5.5): 539.02; (8)ACD/KOC (pH 7.4): 539.02; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.05 Å²; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 44.3 cm³; (15)Molar Volume: 141.5 cm³; (16)Polarizability: 17.56×10^-24cm³; (17)Surface Tension: 40.4 dyne/cm; (18)Density: 1.18 g/cm³; (19)Flash Point: 136.7 °C; (20)Enthalpy of Vaporization: 50.09 kJ/mol; (21)Boiling Point: 283 °C at 760 mmHg; (22)Vapour Pressure: 0.00556 mmHg at 25°C. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c1ccc(OC)c(c1)C
(2)InChI: InChI=1/C8H9NO3/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H3
(3)InChIKey: QOZMIJZYJZQOBV-UHFFFAOYAK