Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
2-Butanone,4-(2-methyl-4-nitro-1H-imidazol-1-yl)- |
EINECS | N/A |
CAS No. | 126664-28-6 | Density | 1.32 g/cm3 |
PSA | 80.71000 | LogP | 1.60200 |
Solubility | N/A | Melting Point |
98℃ |
Formula | C8H11N3O3 | Boiling Point | 401.1 °C at 760 mmHg |
Molecular Weight | 197.194 | Flash Point | 196.4 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes |
Xi:Irritant; |
|
Molecular Structure | Hazard Symbols | R36/37/38:Irritating to eyes, respiratory system and skin.; | |
Synonyms |
4-(2-Methyl-4-nitro-1H-imidazol-1-yl)butan-2-one; |
Article Data | 2 |
The 2-Butanone, 4-(2-methyl-4-nitro-1H-imidazol-1-yl)-, with the CAS registry number 126664-28-6, is also known as 4-(2-Methyl-4-nitroimidazol-1-yl)butan-2-one. This chemical's molecular formula is C8H11N3O3 and molecular weight is 197.19. What's more, its systematic name is 4-(2-Methyl-4-nitro-1H-imidazol-1-yl)butan-2-one.
Physical properties about 2-Butanone, 4-(2-methyl-4-nitro-1H-imidazol-1-yl)- are: (1)ACD/LogP: 0.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.24; (4)ACD/LogD (pH 7.4): 0.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 32.21; (8)ACD/KOC (pH 7.4): 32.21; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 80.71 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 50.01 cm3; (15)Molar Volume: 149.2 cm3; (16)Polarizability: 19.82×10-24 cm3; (17)Surface Tension: 50.7 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 196.4 °C; (20)Enthalpy of Vaporization: 65.21 kJ/mol; (21)Boiling Point: 401.1 °C at 760 mmHg; (22)Vapour Pressure: 1.21E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1nc(n(c1)CCC(=O)C)C
(2) InChI: InChI=1/C8H11N3O3/c1-6(12)3-4-10-5-8(11(13)14)9-7(10)2/h5H,3-4H2,1-2H3
(3) InChIKey: QVRUZNMMCTUEOM-UHFFFAOYAM