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1H-Pyrazole,5-chloro-1,3-dimethyl-4-nitro-

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Name

1H-Pyrazole,5-chloro-1,3-dimethyl-4-nitro-

EINECS N/A
CAS No. 13551-73-0 Density 1.55g/cm3
PSA 63.64000 LogP 1.81330
Solubility N/A Melting Point 75 °C
Formula C5H6ClN3O2 Boiling Point 275.7 °C at 760 mmHg
Molecular Weight 175.575 Flash Point 120.6 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 13551-73-0 (5-CHLORO-1,3-DIMETHYL-4-NITRO-1H-PYRAZOLE) Hazard Symbols R36/37/38:Irritating to eyes, respiratory system and skin.;
Synonyms

Pyrazole, 5-chloro-1,3-dimethyl-4-nitro- (8CI);1,3-Dimethyl-4-nitro-5-chloropyrazole;5-Chloro-1,3-dimethyl-4-nitro-1H-pyrazole;5-Chloro-1,3-dimethyl-4-nitropyrazole;NSC 130145;

Article Data 8

1H-Pyrazole,5-chloro-1,3-dimethyl-4-nitro- Specification

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

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