2-METHYL-6-NITROBENZOTHIAZOLE

The 2-methyl-6-nitro-1,3-benzothiazole, with the CAS registry number 2941-63-1 and EINECS registry number 220-927-6, has the systematic name and IUPAC name of 2-methyl-6-nitro-1,3-benzothiazole. It belongs to the product category of Benzothiazole. And the molecular formula of the chemical is C₈H₆N₂O₂S.

The characteristics of 2-methyl-6-nitro-1,3-benzothiazole are as followings: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.14; (4)ACD/LogD (pH 7.4): 2.14; (5)ACD/BCF (pH 5.5): 24.74; (6)ACD/BCF (pH 7.4): 24.74; (7)ACD/KOC (pH 5.5): 345.94; (8)ACD/KOC (pH 7.4): 345.95; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 86.95 Å²; (13)Index of Refraction: 1.7; (14)Molar Refractivity: 51.94 cm³; (15)Molar Volume: 134.3 cm³; (16)Polarizability: 20.59×10^-24cm³; (17)Surface Tension: 65 dyne/cm; (18)Density: 1.445 g/cm³; (19)Flash Point: 157.3 °C; (20)Enthalpy of Vaporization: 55.67 kJ/mol; (21)Boiling Point: 336.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000218 mmHg at 25°C. 

Uses of 2-methyl-6-nitro-1,3-benzothiazole: It can be used to produce 2-methyl-benzothiazol-6-ylamine. This reaction will need reagent N₂H₄^.H₂O, catalyst Raney-Ni, and the menstruum ethanol. The reaction time is 0.5 hours with heating, and the yield is about 83%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. 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)c1ccc2nc(sc2c1)C
(2)InChI: InChI=1/C8H6N2O2S/c1-5-9-7-3-2-6(10(11)12)4-8(7)13-5/h2-4H,1H3
(3)InChIKey: YAQKYKGFPQPPQE-UHFFFAOYAF