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2-Butanone,4-(2-methyl-4-nitro-1H-imidazol-1-yl)-

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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 Molecular Structure of 126664-28-6 (4-(2-METHYL-4-NITRO-1H-IMIDAZOL-1-YL)BUTAN-2-ONE) 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

2-Butanone,4-(2-methyl-4-nitro-1H-imidazol-1-yl)- Specification

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

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