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| CAS No.: | 1792-41-2 |
|---|---|
| Name: | 2,5-DIMETHYL-1H-BENZIMIDAZOLE |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C9H10N2 |
| Molecular Weight: | 146.192 |
| Synonyms: | 1H-Benzimidazole,2,5-dimethyl- (9CI);Benzimidazole, 2,5(or 2,6)-dimethyl- (7CI);Benzimidazole,2,5-dimethyl- (8CI);2,5-Dimethyl-1H-benzimidazole;2,5-Dimethylbenzimidazole;2,6-Dimethylbenzimidazole;NSC 38553; |
| EINECS: | 217-259-2 |
| Density: | 1.145 g/cm3 |
| Melting Point: | 202-205 °C |
| Boiling Point: | 350.003 °C at 760 mmHg |
| Flash Point: | 186.614 °C |
| Appearance: | light brown powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 36/37/38-22 |
| Safety: | 36/37/39-26-22 |
| PSA: | 28.68000 |
| LogP: | 2.17970 |
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Specification
The 1H-Benzimidazole,2,6-dimethyl-, with the CAS registry number 1792-41-2, has the systematic name 2,5-dimethyl-1H-benzimidazole. It is a kind of light brown powder, and belongs to the following product categories: Benzimidazole; Imidazol & Benzimidazole. And the molecular formula of the chemical is C9H10N2.
The characteristics of 1H-Benzimidazole,2,6-dimethyl- are as followings: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 16; (7)ACD/KOC (pH 5.5): 14; (8)ACD/KOC (pH 7.4): 239; (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: 1.645; (14)Molar Refractivity: 46.27 cm3; (15)Molar Volume: 127.646 cm3; (16)Polarizability: 18.343×10-24cm3; (17)Surface Tension: 50.425 dyne/cm; (18)Density: 1.145 g/cm3; (19)Flash Point: 186.614 °C; (20)Enthalpy of Vaporization: 57.107 kJ/mol; (21)Boiling Point: 350.003 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation of 1H-Benzimidazole,2,6-dimethyl-: This chemical can be prepared by acetic acid and 4-methyl-benzene-1,2-diamine. The reaction will need reagent 4N HCl. The reaction time is 4 hours with heating, and the yield is about 69%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful if swallowed. Therefore, you had better take the following instructions: Do not breathe dust; Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cc1ccc2nc(C)nc2c1
(2)InChI: InChI=1/C9H10N2/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3-5H,1-2H3,(H,10,11)
(3)InChIKey: MVHOAOSHABGEFL-UHFFFAOYAX