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

Name
4-(2-METHYL-4-NITRO-1H-IMIDAZOL-1-YL)BUTAN-2-ONE
EINECS
CAS No. 126664-28-6
Article Data2
CAS DataBase
Density 1.32 g/cm³
Solubility
Melting Point 98℃
Formula C₈H₁₁N₃O₃
Boiling Point 401.1 °C at 760 mmHg
Molecular Weight 197.194
Flash Point 196.4 °C
Transport Information
Appearance
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;
PSA 80.71000
LogP 1.60200

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

Product Name

4-(2-METHYL-4-NITRO-1H-IMIDAZOL-1-YL)BUTAN-2-ONE

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

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