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Cas Database |
| Name |
2-Octylbenzimidazole |
EINECS | N/A |
| CAS No. | 13060-24-7 | Density | 1.014 g/cm3 |
| PSA | 28.68000 | LogP | 4.46590 |
| Solubility | N/A | Melting Point |
144 °C |
| Formula | C15H22N2 | Boiling Point | 404.3 °C at 760 mmHg |
| Molecular Weight | 230.353 | Flash Point | 197.9 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Benzimidazole,2-octyl- (6CI,7CI,8CI);2-Octyl-1H-benzimidazole;2-Octylbenzimidazole; |
Article Data | 9 |
2-Octylbenzimidazole Synthetic route
- 13060-24-7
2-octyl-1H-benzoimidazole
| Conditions | Yield |
|---|---|
| With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate In toluene for 3h; Reflux; | 90% |
| Conditions | Yield |
|---|---|
| With [bis(acetoxy)iodo]benzene; iodine In dichloromethane at 20℃; for 1h; chemoselective reaction; | 84% |
| Conditions | Yield |
|---|---|
| Heating; | 80% |
| Conditions | Yield |
|---|---|
| Stage #1: 1-nonyne; 1,2-diamino-benzene With copper(l) iodide; 4-toluenesulfonyl azide; triethylamine In acetonitrile at 20℃; for 6h; Inert atmosphere; Stage #2: With sulfuric acid In acetonitrile for 4h; Reflux; | 74% |
| Conditions | Yield |
|---|---|
| With sodium hydrogensulfite In N,N-dimethyl acetamide at 100℃; for 2h; | 51.7% |
2-Octylbenzimidazole Specification
The 2-Octylbenzimidazole is an organic compound with the formula C15H22N2. The systematic name of this chemical is 2-octyl-1H-benzimidazole. With the CAS registry number 13060-24-7, it is also named as 1H-Benzimidazole, 2-octyl-.
Physical properties about 2-Octylbenzimidazole are: (1)ACD/LogP: 5.29; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.23; (4)ACD/LogD (pH 7.4): 5.24; (5)ACD/BCF (pH 5.5): 538.92; (6)ACD/BCF (pH 7.4): 5465.74; (7)ACD/KOC (pH 5.5): 1566.82; (8)ACD/KOC (pH 7.4): 15890.57; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 17.82 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 73.96 cm3; (15)Molar Volume: 226.9 cm3; (16)Polarizability: 29.32×10-24cm3; (17)Surface Tension: 42.7 dyne/cm; (18)Density: 1.014 g/cm3; (19)Flash Point: 197.9 °C; (20)Enthalpy of Vaporization: 63.01 kJ/mol; (21)Boiling Point: 404.3 °C at 760 mmHg; (22)Vapour Pressure: 2.24E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: n2c1ccccc1nc2CCCCCCCC
(2)InChI: InChI=1/C15H22N2/c1-2-3-4-5-6-7-12-15-16-13-10-8-9-11-14(13)17-15/h8-11H,2-7,12H2,1H3,(H,16,17)
(3)InChIKey: IRMWQHINYNTMNS-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C15H22N2/c1-2-3-4-5-6-7-12-15-16-13-10-8-9-11-14(13)17-15/h8-11H,2-7,12H2,1H3,(H,16,17)
(5)Std. InChIKey: IRMWQHINYNTMNS-UHFFFAOYSA-N
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