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4-Nitro-1H-imidazole-5-carboxylic acid

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Name

4-Nitro-1H-imidazole-5-carboxylic acid

EINECS N/A
CAS No. 40507-59-3 Density 1.84 g/cm3
PSA 111.80000 LogP 0.53930
Solubility N/A Melting Point 304-305 °C
Formula C4H3N3O4 Boiling Point 580.873 °C at 760 mmHg
Molecular Weight 157.086 Flash Point 305.101 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 40507-59-3 (4-Nitro-1H-imidazole-5-carboxylic acid) Hazard Symbols N/A
Synonyms

5-Nitro-3H-imidazole-4-carboxylic acid;1H-Imidazole-4-carboxylic acid, 5-nitro-;

Article Data 12

4-Nitro-1H-imidazole-5-carboxylic acid Specification

4-Nitro-1H-imidazole-5-carboxylic acid is an organic compound with the formula C4H3N3O4, and its systematic name is the same with the product name. With the CAS registry number 40507-59-3, it is also named as 1H-Imidazole-4-carboxylic acid, 5-nitro-. In addition, the molecular weight is 157.08.

Physical properties of 4-Nitro-1H-imidazole-5-carboxylic acid are: (1)ACD/LogP: 0.066; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.05; (4)ACD/LogD (pH 7.4): -3.10; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 111.8 Å2; (13)Index of Refraction: 1.679; (14)Molar Refractivity: 32.253 cm3; (15)Molar Volume: 85.351 cm3; (16)Polarizability: 12.786×10-24cm3; (17)Surface Tension: 113.59 dyne/cm; (18)Density: 1.84 g/cm3; (19)Flash Point: 305.101 °C; (20)Enthalpy of Vaporization: 91.383 kJ/mol; (21)Boiling Point: 580.873 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1ncnc1C(=O)O
(2)Std. InChI: InChI=1S/C4H3N3O4/c8-4(9)2-3(7(10)11)6-1-5-2/h1H,(H,5,6)(H,8,9)
(3)Std. InChIKey: IQADWEQLYZUURU-UHFFFAOYSA-N

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