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36877-68-6

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Basic Information
CAS No.: 36877-68-6
Name: 2-nitro-1H-imidazole
Molecular Structure:
Molecular Structure of 36877-68-6 (2-nitro-1H-imidazole)
Formula: C3H3N3O2
Molecular Weight: 113.0748
Synonyms: Nitroimidazole;
EINECS: 208-425-5
Density: 1.553 g/cm3
Melting Point: 287℃ (dec.)
Boiling Point: 373.593 °C at 760 mmHg
Flash Point: 179.743 °C
Solubility: insoluble
Hazard Symbols: R22:; R36/37/38:;
Risk Codes:  Xn:Harmful;
">  Xn:Harmful;
PSA: 74.50000
LogP: 0.84110
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Specification

The 1H-Imidazole, nitro- is an organic compound with the formula C3H3N3O2. The IUPAC name of this chemical is 2-nitro-1H-imidazole. With the CAS registry number 36877-68-6, it is also named as 2-Nitroimidazol.

Physical properties about 1H-Imidazole, nitro- are: (1)ACD/LogP: 0.15; (2)ACD/LogD (pH 5.5): 0.15; (3)ACD/LogD (pH 7.4): 0.13; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 28.73; (7)ACD/KOC (pH 7.4): 27.442; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 74.5 Å2; (12)Index of Refraction: 1.612; (13)Molar Refractivity: 25.323 cm3; (14)Molar Volume: 72.821 cm3; (15)Polarizability: 10.039×10-24cm3; (16)Surface Tension: 78.142 dyne/cm; (17)Density: 1.553 g/cm3; (18)Flash Point: 179.743 °C; (19)Enthalpy of Vaporization: 62.088 kJ/mol; (20)Boiling Point: 373.593 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cnc([nH]1)[N+](=O)[O-]
(2)InChI: InChI=1/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5)
(3)InChIKey: YZEUHQHUFTYLPH-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5)
(5)Std. InChIKey: YZEUHQHUFTYLPH-UHFFFAOYSA-N