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Benzimidazole

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Benzimidazole

EINECS 200-081-4
CAS No. 51-17-2 Density 1.242 g/cm3
Solubility sparingly soluble in water Melting Point 169-171 °C(lit.)
Formula C7H6N2 Boiling Point 360 °C at 760 mmHg
Molecular Weight 118.15 Flash Point 208.439 °C
Transport Information Appearance white crystal
Safety 37/39-26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 51-17-2 (Benzimidazole) Hazard Symbols IrritantXi
Synonyms

Benzimidazole(6CI,8CI);1,3-Benzodiazole;1,3-Diazaindene;3-Azaindole;Azindole;BZI;N,N'-Methenyl-o-phenylenediamine;NSC 759;1H-Benzimidazole;

 

Benzimidazole Consensus Reports

Reported in EPA TSCA Inventory.

Benzimidazole Specification

The Benzimidazole, with the CAS registry number 51-17-2 and EINECS registry number 200-081-4, has the systematic name of 1H-benzimidazole. And the molecular formula of this chemical is C7H6N2. It is a heterocyclic aromatic organic compound with the apperance of white crystals, and it belongs to the following product categories: Benzimidazole; Pharmaceutical Intermediates; Intermediates; Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines; Imidazol & Benzimidazole; Imidaxoles. In addition, it is used in the determination of cobalt.

The physical properties of Benzimidazole are as following: (1)ACD/LogP: 1.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.989; (4)ACD/LogD (pH 7.4): 1.314; (5)ACD/BCF (pH 5.5): 2.768; (6)ACD/BCF (pH 7.4): 5.847; (7)ACD/KOC (pH 5.5): 58.082; (8)ACD/KOC (pH 7.4): 122.701; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 28.68 Å2; (13)Index of Refraction: 1.697; (14)Molar Refractivity: 36.62 cm3; (15)Molar Volume: 95.095 cm3; (16)Polarizability: 14.517×10-24cm3; (17)Surface Tension: 60.176 dyne/cm; (18)Density: 1.242 g/cm3; (19)Flash Point: 208.439 °C; (20)Enthalpy of Vaporization: 58.181 kJ/mol; (21)Boiling Point: 360 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation of Benzimidazole: The synthesis involves condensation of o-phenylenediamine with formic acid, or the equivalent trimethyl orthoformate:
C6H4(NH2)2 + HC(OCH3)3 → C6H4N(NH)CH + 3 CH3OH

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc2c(c1)[nH]cn2
(2)InChI: InChI=1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
(3)InChIKey: HYZJCKYKOHLVJF-UHFFFAOYAX

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 445mg/kg (445mg/kg)   Pharmaceutical Chemistry Journal Vol. 14, Pg. 130, 1980.
mouse LD50 intravenous 280mg/kg (280mg/kg)   "Principles of Medicinal Chemistry," Foye, W.O., et al., eds., Philadelphia, Lea & Febiger, 1974Vol. -, Pg. 246, 1974.
mouse LD50 oral 2910mg/kg (2910mg/kg) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES Journal of Pharmacology and Experimental Therapeutics. Vol. 105, Pg. 486, 1952.
rat LD50 intraperitoneal 385mg/kg (385mg/kg) PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) Archives Internationales de Pharmacodynamie et de Therapie. Vol. 95, Pg. 123, 1953.
rat LDLo oral 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 22, 1953.

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