1H-Imidazole,1-(2-bromoethyl)-2-methyl-4-nitro- supplier

Name
1-(2-bromoethyl)-2-methyl-4-nitro-1H-imidazole
EINECS
CAS No. 18504-27-3
Article Data5
CAS DataBase
Density 1.75 g/cm³
Solubility
Melting Point
Formula C₆H₈BrN₃O₂
Boiling Point 379.4 °C at 760 mmHg
Molecular Weight 234.052
Flash Point 183.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Imidazole,1-(2-bromoethyl)-2-methyl-4-nitro- (8CI);1-(2-Bromoethyl)-2-methyl-4-nitroimidazole;1-(2-Bromoethyl)-2-methyl-4-nitro-1H-imidazole;
PSA
LogP

1H-Imidazole,1-(2-bromoethyl)-2-methyl-4-nitro- Specification

The 1H-Imidazole,1-(2-bromoethyl)-2-methyl-4-nitro-, with the CAS registry number 18504-27-3, is also known as 1-(2-Bromoethyl)-2-methyl-4-nitro-1H-imidazole. This chemical's molecular formula is C₆H₈BrN₃O₂ and molecular weight is 234.05. What's more, its IUPAC name is 1-(2-bromoethyl)-2-methyl-4-nitroimidazole. Its classification code is Drug / Therapeutic Agent.

Physical properties of 1H-Imidazole,1-(2-bromoethyl)-2-methyl-4-nitro- are: (1)ACD/LogP: 1.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.28; (4)ACD/LogD (pH 7.4): 1.28; (5)ACD/BCF (pH 5.5): 5.57; (6)ACD/BCF (pH 7.4): 5.57; (7)ACD/KOC (pH 5.5): 119.05; (8)ACD/KOC (pH 7.4): 119.05; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 63.64 Å²; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 47.68 cm³; (15)Molar Volume: 133.1 cm³; (16)Polarizability: 18.9×10^-24cm³; (17)Surface Tension: 57.4 dyne/cm; (18)Density: 1.75 g/cm³; (19)Flash Point: 183.3 °C; (20)Enthalpy of Vaporization: 60.28 kJ/mol; (21)Boiling Point: 379.4 °C at 760 mmHg; (22)Vapour Pressure: 1.28E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=NC(=CN1CCBr)[N+](=O)[O-]
(2)InChI: InChI=1S/C6H8BrN3O2/c1-5-8-6(10(11)12)4-9(5)3-2-7/h4H,2-3H2,1H3
(3)InChIKey: CSQXNWZCQFPOFB-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	350mg/kg (350mg/kg)		Journal of Medicinal Chemistry. Vol. 11, Pg. 167, 1968.

Product Name

1-(2-bromoethyl)-2-methyl-4-nitro-1H-imidazole

1H-Imidazole,1-(2-bromoethyl)-2-methyl-4-nitro- Specification

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