1-(2-Chloroethyl)-2-methyl-5-nitro-1H-imidazole supplier

Name
1-(2-chloroethyl)-2-methyl-5-nitro-imidazol
EINECS
CAS No. 13182-81-5
Article Data14
CAS DataBase
Density 1.45g/cm³
Solubility
Melting Point
Formula C₆H₈ClN₃O₂
Boiling Point 364.8 °C at 760 mmHg
Molecular Weight 189.601
Flash Point 174.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Imidazole,1-(2-chloroethyl)-2-methyl-5-nitro- (8CI);1-(2-Chloroethyl)-5-nitro-2-methylimidazole;1-(2-Chloroethyl)-2-methyl-2-nitroimidazole;1-(2-Chloroethyl)-2-methyl-5-nitroimidazole;NSC 83275;
PSA 63.64000
LogP 1.86170

1-(2-Chloroethyl)-2-methyl-5-nitro-1H-imidazole Specification

The 1-(2-Chloroethyl)-2-methyl-5-nitro-1H-imidazole, with CAS registry number 13182-81-5, has the systematic name of 1-(2-chloroethyl)-2-methyl-5-nitro-1H-imidazole. Besides this, it is also called 1-(2-chloroethyl)-2-methyl-5-nitro-imidazol. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C₆H₈ClN₃O₂.

Physical properties of 1-(2-Chloroethyl)-2-methyl-5-nitro-1H-imidazole: (1)ACD/LogP: 0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.9; (4)ACD/LogD (pH 7.4): 0.91; (5)ACD/BCF (pH 5.5): 2.87; (6)ACD/BCF (pH 7.4): 2.87; (7)ACD/KOC (pH 5.5): 73.98; (8)ACD/KOC (pH 7.4): 74.05; (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: 1.604; (14)Molar Refractivity: 44.72 cm³; (15)Molar Volume: 129.8 cm³; (16)Polarizability: 17.73×10^-24cm³; (17)Surface Tension: 53.8 dyne/cm; (18)Density: 1.45 g/cm³; (19)Flash Point: 174.4 °C; (20)Enthalpy of Vaporization: 58.7 kJ/mol; (21)Boiling Point: 364.8 °C at 760 mmHg; (22)Vapour Pressure: 3.44E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCCn1c(cnc1C)[N+]([O-])=O
(2)InChI: InChI=1/C6H8ClN3O2/c1-5-8-4-6(10(11)12)9(5)3-2-7/h4H,2-3H2,1H3
(3)InChIKey: FSFWMJBQLWFXSM-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C6H8ClN3O2/c1-5-8-4-6(10(11)12)9(5)3-2-7/h4H,2-3H2,1H3
(5)Std. InChIKey: FSFWMJBQLWFXSM-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	1gm/kg (1000mg/kg)		Journal of Medicinal Chemistry. Vol. 11, Pg. 167, 1968.

Product Name

1-(2-chloroethyl)-2-methyl-5-nitro-imidazol

1-(2-Chloroethyl)-2-methyl-5-nitro-1H-imidazole Specification

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