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| CAS No.: | 4887-80-3 |
|---|---|
| Name: | 5-METHOXYBENZIMIDAZOLE |
| Molecular Structure: | |
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| Formula: | C8H8N2O |
| Molecular Weight: | 148.164 |
| Synonyms: | 1H-Benzimidazole,5-methoxy- (9CI);Benzimidazole, 5(or 6)-methoxy- (7CI);Benzimidazole,5-methoxy- (6CI,8CI);5-Methoxy-1H-benzimidazole;5-Methoxybenzimidazole;5-Methoxybenzoimidazole;5[6]-Methoxybenzimidazole; |
| EINECS: | 225-502-9 |
| Density: | 1.244 g/cm3 |
| Melting Point: | 121-126 ºC |
| Boiling Point: | 390.2 ºC at 760 mmHg |
| Flash Point: | 141.7 ºC |
| Appearance: | White to brown powder |
| Hazard Symbols: |
 Xi,  Xn
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-36-24/25 |
| PSA: | 37.91000 |
| LogP: | 1.57150 |
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Specification
The IUPAC name of 5-Methoxybenzimidazole is 6-Methoxy-1H-benzimidazole. With the CAS registry number 4887-80-3, it is also named as 1H-Benzimidazole,6-methoxy-. The product's categories are Benzimidazole; pharmacetical; Imidazol&Benzimidazole; Benzimidazoles; Building Blocks; Heterocyclic Building Blocks. In addition, its molecular formula is C8H8N2O and its molecular weight is 148.16. Besides, this chemical is white to brown powder which should be stored in dark, cool, closed and dry place at room temperature.
The other characteristics of 5-Methoxybenzimidazole can be summarized as: (1)EINECS: 225-502-9; (2)ACD/LogP: 1.30; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -0.16; (5)ACD/LogD (pH 7.4): 1.16; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 4.14; (8)ACD/KOC (pH 5.5): 4.19; (9)ACD/KOC (pH 7.4): 87.64; (10)H bond acceptors: 3; (11)H bond donors: 1; (12)Freely Rotating Bonds: 1; (13)Polar Surface Area: 27.05 Å2; (14)Index of Refraction: 1.647; (15)Molar Refractivity: 43.29 cm3; (16)Molar Volume: 119 cm3; (17)Polarizability: 17.16×10-24cm3; (18)Surface Tension: 53.1 dyne/cm; (19)Density: 1.244 g/cm3; (20)Flash Point: 141.7 °C; (21)Melting point: 121-126 °C; (22)Enthalpy of Vaporization: 61.46 kJ/mol; (23)Boiling Point: 390.2 °C at 760 mmHg; (24)Vapour Pressure: 6.07E-06 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: 5-Methoxybenzimidazole is harmful by inhalation, in contact with skin and if swallowed. Moreover, it is irritating to eyes, respiratory system and skin. Please avoid contact with skin and eyes when use it. And you should wear suitable protective clothing. Furthermore, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES:n2c1ccc(OC)cc1nc2
(2)InChI:InChI=1/C8H8N2O/c1-11-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)
(3)InChIKey:ILMHAGCURJPNRZ-UHFFFAOYAD
(4)Std. InChI:InChI=1S/C8H8N2O/c1-11-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)
(5)Std. InChIKey:ILMHAGCURJPNRZ-UHFFFAOYSA-N