4-(4,5-Dinitro-imidazol-1-yl)-butan-2-one supplier

Name
4-(4,5-dinitro-1H-imidazol-1-yl)butan-2-one
EINECS
CAS No. 330965-06-5
Density 1.63 g/cm³
Solubility
Melting Point
Formula C₇H₈N₄O₅
Boiling Point 519.5 °C at 760 mmHg
Molecular Weight 228.16
Flash Point 268 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-{4,5-bisnitro-1H-imidazol-1-yl}butan-2-one;4-(4,5-dinitroimidazol-1-yl)butan-2-one;
PSA 126.53000
LogP 1.72500

4-(4,5-Dinitro-imidazol-1-yl)-butan-2-one Specification

The 4-(4,5-Dinitro-imidazol-1-yl)-butan-2-one, with the CAS registry number 330965-06-5, is also known as 4-{4,5-bisnitro-1H-imidazol-1-yl}butan-2-one. This chemical's molecular formula is C₇H₈N₄O₅ and molecular weight is 228.16. What's more, its systematic name is 4-(4,5-dinitroimidazol-1-yl)butan-2-one.

Physical properties of 4-(4,5-Dinitro-imidazol-1-yl)-butan-2-one are: (1)ACD/LogP: 0.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.24; (4)ACD/BCF (pH 5.5): 1; (5)ACD/KOC (pH 5.5): 32.3; (6)#H bond acceptors: 9; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 5; (9)Polar Surface Area: 126.53 Å²; (10)Index of Refraction: 1.656; (11)Molar Refractivity: 51.25 cm³; (12)Molar Volume: 139.4 cm³; (13)Polarizability: 20.31×10^-24cm³; (14)Surface Tension: 76.6 dyne/cm; (15)Density: 1.63 g/cm³; (16)Flash Point: 268 °C; (17)Enthalpy of Vaporization: 79.23 kJ/mol; (18)Boiling Point: 519.5 °C at 760 mmHg; (19)Vapour Pressure: 6.77E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)CCN1C=NC(=C1[N+](=O)[O-])[N+](=O)[O-]
(2)InChI: InChI=1S/C7H8N4O5/c1-5(12)2-3-9-4-8-6(10(13)14)7(9)11(15)16/h4H,2-3H2,1H3
(3)InChIKey: OJPJTSHEUGRTGD-UHFFFAOYSA-N

Product Name

4-(4,5-dinitro-1H-imidazol-1-yl)butan-2-one

4-(4,5-Dinitro-imidazol-1-yl)-butan-2-one Specification

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