CAS No.57531-38-1,1H-Imidazole,4-chloro-5-nitro-(9CI) Suppliers

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Basic Information

Molecular Structure:
CAS No.:	57531-38-1
Name:	1H-Imidazole,4-chloro-5-nitro-(9CI)
Article Data:	10

Formula:	C₃H₂ClN₃O₂
Molecular Weight:	147.521
Synonyms:	1H-Imidazole,4-chloro-5-nitro- (9CI);Imidazole, 4(or 5)-chloro-5(or 4)-nitro- (7CI);4-Chloro-5-nitroimidazole;5-Chloro-4-nitroimidazole;P19;
Density:	1.74 g/cm³
Melting Point:	260-261℃
Boiling Point:	427.2 °C at 760 mmHg
Flash Point:	212.2 °C
PSA:	74.50000
LogP:	1.49450

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Specification

The CAS register number of 4-Chloro-5-nitro-1H-imidazole is 57531-38-1. It also can be called as 1H-Imidazole,5-chloro-4-nitro- and the IUPAC name about this chemical is 5-chloro-4-nitro-1H-imidazole. The molecular formula about this chemical is C₃H₂ClN₃O₂ and the molecular weight is 147.5199. It belongs to the Nitro.

Physical properties about 4-Chloro-5-nitro-1H-imidazole are: (1)ACD/LogP: 0.78; (2)ACD/LogD (pH 5.5): 0.76; (3)ACD/LogD (pH 7.4): 0.09; (4)ACD/BCF (pH 5.5): 2.19; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 60.24; (7)ACD/KOC (pH 7.4): 13.02; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 63.64Å²; (12)Index of Refraction: 1.631; (13)Molar Refractivity: 30.21 cm³; (14)Molar Volume: 84.7 cm³; (15)Polarizability: 11.97x10^-24cm³; (16)Surface Tension: 78.5 dyne/cm; (17)Enthalpy of Vaporization: 65.57 kJ/mol; (18)Boiling Point: 427.2 °C at 760 mmHg; (19)Vapour Pressure: 4.16E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by 4,5-dinitro-1H-imidazole. This reaction will need reagent phosphorus oxychloride and solvent dimethylformamide. The reaction time is 2 hour(s) with reaction temperature of 75 - 80 °C. The yield is about 80%.

Uses of 4-Chloro-5-nitro-1H-imidazole: it can be used to produce C₃HN₃O₂S(^2-)*2K(¹⁺) at ambient temperature. This reaction will need reagent Potassium hydroxide, potassium sulfide pentahydrate and solvent methanol with reaction time of 20 hours. The yield is about 84%.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ncnc1Cl
(2)InChI: InChI=1/C3H2ClN3O2/c4-2-3(7(8)9)6-1-5-2/h1H,(H,5,6)
(3)InChIKey: ZJYZSKPVPVBBFB-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C3H2ClN3O2/c4-2-3(7(8)9)6-1-5-2/h1H,(H,5,6)
(5)Std. InChIKey: ZJYZSKPVPVBBFB-UHFFFAOYSA-N