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| CAS No.: | 51288-04-1 |
|---|---|
| Name: | 4-Iodo-1H-benzimidazole |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C7H5IN2 |
| Molecular Weight: | 244.035 |
| Synonyms: | 4-Iodobenzimidazole; |
| Density: | 2.082 g/cm3 |
| Melting Point: | 188-189 °C |
| Boiling Point: | 438.5 °C at 760 mmHg |
| Flash Point: | 219 °C |
| PSA: | 28.68000 |
| LogP: | 2.16750 |
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Specification
The systematic name of this chemical is 4-iodo-1H-benzimidazole. With the CAS registry number 51288-04-1, it is also named as 4-Iodobenzimidazole. The product's category is Pharmacetical. In addition, the formula is C7H5IN2 and the molecular weight is 244.03.
The other characteristics of 4-Iodo-1H-benzimidazole can be summarized as: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.43; (4)ACD/LogD (pH 7.4): 2.1; (5)ACD/BCF (pH 5.5): 4.88; (6)ACD/BCF (pH 7.4): 22.86; (7)ACD/KOC (pH 5.5): 68.79; (8)ACD/KOC (pH 7.4): 322.39; (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: 1.787; (14)Molar Refractivity: 49.52 cm3; (15)Molar Volume: 117.1 cm3; (16)Polarizability: 19.63×10-24 cm3; (17)Surface Tension: 71.2 dyne/cm; (18)Density: 2.082 g/cm3; (19)Flash Point: 219 °C; (20)Enthalpy of Vaporization: 66.84 kJ/mol; (21)Boiling Point: 438.5 °C at 760 mmHg; (22)Vapour Pressure: 1.77E-07 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:Ic1cccc2ncnc12
2. InChI:InChI=1/C7H5IN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)
3. InChIKey:MOYBHUHLLQSMNP-UHFFFAOYAI
4. Std. InChI:InChI=1S/C7H5IN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)
5. Std. InChIKey:MOYBHUHLLQSMNP-UHFFFAOYSA-N