5-CHLORO-1,3-DIMETHYL-4-NITRO-1H-PYRAZOLE

The 1H-Pyrazole,5-chloro-1,3-dimethyl-4-nitro-, with CAS registry number 13551-73-0, has the systematic name of 5-chloro-1,3-dimethyl-4-nitro-1H-pyrazole. Besides this, it is also called 1,3-Dimethyl-4-nitro-5-chloropyrazole. And the chemical formula of this chemical is C₅H₆ClN₃O₂.

Physical properties of 1H-Pyrazole,5-chloro-1,3-dimethyl-4-nitro-: (1)ACD/LogP: 0.74; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 63.64 Å²; (7)Index of Refraction: 1.625; (8)Molar Refractivity: 39.93 cm³; (9)Molar Volume: 112.8 cm³; (10)Polarizability: 15.83×10^-24cm³; (11)Surface Tension: 53.8 dyne/cm; (12)Density: 1.55 g/cm³; (13)Flash Point: 120.6 °C; (14)Enthalpy of Vaporization: 49.35 kJ/mol; (15)Boiling Point: 275.7 °C at 760 mmHg; (16)Vapour Pressure: 0.00841 mmHg at 25°C.

Preparation: this chemical can be prepared by 5-amino-1,3-dimethyl-4-nitropyrazole. This reaction will need reagent aq. HCl. The yield is about 70%.

Uses of 1H-Pyrazole,5-chloro-1,3-dimethyl-4-nitro-: it can be used to produce 3-bromomethyl-5-chloro-1-methyl-4-nitro-1H-pyrazole. This reaction will need reagent Br₂ and solvent CCl₄. The reaction time is 96 hour(s). The yield is about 47%.

When you are using this chemical, please be cautious about it as the following:
The 1H-Pyrazole,5-chloro-1,3-dimethyl-4-nitro- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1c(nn(c1Cl)C)C
(2)InChI: InChI=1/C5H6ClN3O2/c1-3-4(9(10)11)5(6)8(2)7-3/h1-2H3
(3)InChIKey: WBMBDRIOUHCVAS-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C5H6ClN3O2/c1-3-4(9(10)11)5(6)8(2)7-3/h1-2H3
(5)Std. InChIKey: WBMBDRIOUHCVAS-UHFFFAOYSA-N