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| CAS No.: | 85012-73-3 |
|---|---|
| Name: | 1H-Imidazole-5-carboxaldehyde, 1-methyl-4-nitro- (9CI) |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C5H5N3O3 |
| Molecular Weight: | 155.113 |
| Synonyms: | 3-Methyl-5-nitroimidazole-4-carbaldehyde; |
| Density: | 1.525 g/cm3 |
| Boiling Point: | 422.974 °C at 760 mmHg |
| Flash Point: | 209.608 °C |
| PSA: | 80.71000 |
| LogP: | 0.66400 |
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- Total:14 Page 1 of 1 1
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Specification
The 1H-Imidazole-5-carboxaldehyde,1-methyl-4-nitro-, with the CAS registry number 85012-73-3, is also known as 1-Methyl-4-nitro-1H-imidazole-5-carbaldehyde. It belongs to the product category of Aldehyde. This chemical's molecular formula is C5H5N3O3 and molecular weight is 155.11. What's more, its IUPAC name is called 3-Methyl-5-nitroimidazole-4-carbaldehyde.
Physical properties about 1H-Imidazole-5-carboxaldehyde,1-methyl-4-nitro- are: (1)ACD/LogP: 0.702; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.70; (4)ACD/LogD (pH 7.4): 0.70; (5)ACD/BCF (pH 5.5): 2.01; (6)ACD/BCF (pH 7.4): 2.01; (7)ACD/KOC (pH 5.5): 57.42; (8)ACD/KOC (pH 7.4): 57.42; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 80.71 Å2; (13)Index of Refraction: 1.634; (14)Molar Refractivity: 36.372 cm3; (15)Molar Volume: 101.71 cm3; (16)Polarizability: 14.419×10-24cm3; (17)Surface Tension: 66.169 dyne/cm; (18)Density: 1.525 g/cm3; (19)Flash Point: 209.608 °C; (20)Enthalpy of Vaporization: 67.723 kJ/mol; (21)Boiling Point: 422.974 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Cn1cnc(c1C=O)[N+](=O)[O-]
(2) InChI: InChI=1S/C5H5N3O3/c1-7-3-6-5(8(10)11)4(7)2-9/h2-3H,1H3
(3) InChIKey: VWTGGHMOJLORHA-UHFFFAOYSA-N