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68019-78-3

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Basic Information
CAS No.: 68019-78-3
Name: 1H-Imidazole,4-methoxy-5-nitro-(9CI)
Article Data: 4
Molecular Structure:
Molecular Structure of 68019-78-3 (1H-Imidazole,4-methoxy-5-nitro-(9CI))
Formula: C4H5N3O3
Molecular Weight: 143.102
Synonyms: 1H-Imidazole,4-methoxy-5-nitro- (9CI);5-Methoxy-4-nitroimidazole;
Density: 1.477 g/cm3
Boiling Point: 432.8 °C at 760 mmHg
Flash Point: 215.5 °C
PSA: 83.73000
LogP: 0.84970
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Specification

he CAS register number of 1H-Imidazole,5-methoxy-4-nitro- is 68019-78-3. It also can be called as 5-Methoxy-4-nitroimidazole and the systematic name about this chemical is 4-methoxy-5-nitro-1H-imidazole. The molecular formula about this chemical is C4H5N3O3 and the molecular weight is 143.1008.

Physical properties about 1H-Imidazole,5-methoxy-4-nitro- are: (1)ACD/LogP: 0.13; (2)ACD/LogD (pH 5.5): 0.13; (3)ACD/LogD (pH 7.4): 0.09; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 28; (7)ACD/KOC (pH 7.4): 25.41; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 72.87 Å2; (12)Index of Refraction: 1.575; (13)Molar Refractivity: 32 cm3; (14)Molar Volume: 96.8 cm3; (15)Polarizability: 12.68x10-24cm3; (16)Surface Tension: 63.3 dyne/cm; (17)Density: 1.477 g/cm3; (18)Flash Point: 215.5 °C; (19)Enthalpy of Vaporization: 66.2 kJ/mol; (20)Boiling Point: 432.8 °C at 760 mmHg; (21)Vapour Pressure: 2.73E-07 mmHg at 25 °C.

Preparation: this chemical can be prepared by methanol; sodium salt and 4-bromo-5-nitro-1(3)H-imidazole. This reaction will need reagent of methanol. This reaction needs heating. The reaction time is 1 hour. The yield is about 72%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1c(OC)ncn1
(2)InChI: InChI=1/C4H5N3O3/c1-10-4-3(7(8)9)5-2-6-4/h2H,1H3,(H,5,6)
(3)InChIKey: MTLKLMBVLAVCAT-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C4H5N3O3/c1-10-4-3(7(8)9)5-2-6-4/h2H,1H3,(H,5,6)
(5)Std. InChIKey: MTLKLMBVLAVCAT-UHFFFAOYSA-N