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| CAS No.: | 175135-04-3 |
|---|---|
| Name: | 6-CHLORO-5-FLUOROBENZIMIDAZOLE |
| Molecular Structure: | |
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| Formula: | C7H4ClFN2 |
| Molecular Weight: | 170.57 |
| Synonyms: | 1H-Benzimidazole,5-chloro-6-fluoro- (9CI);6-Chloro-5-fluorobenzimidazole; |
| Density: | 1.533 g/cm3 |
| Melting Point: | 148-150°C |
| Boiling Point: | 400.1 °C at 760 mmHg |
| Flash Point: | 195.7 °C |
| Solubility: | Insoluble in both water and organic solvents. |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 28.68000 |
| LogP: | 2.35540 |
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Specification
This chemical is called 1H-Benzimidazole, 6-chloro-5-fluoro-, and its systematic name is 5-chloro-6-fluoro-1H-benzimidazole. With the molecular formula of C7H4ClFN2, its molecular weight is 170.57. The CAS registry number of this chemical is 175135-04-3. Additionally, its product categories are Imidazol & Benzimidazole.
Other characteristics of the 1H-Benzimidazole, 6-chloro-5-fluoro- can be summarised as followings: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.14; (4)ACD/LogD (pH 7.4): 2.14; (5)ACD/BCF (pH 5.5): 24.77; (6)ACD/BCF (pH 7.4): 24.92; (7)ACD/KOC (pH 5.5): 345.49; (8)ACD/KOC (pH 7.4): 347.57; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.82 Å2; (13)Index of Refraction: 1.668; (14)Molar Refractivity: 41.5 cm3; (15)Molar Volume: 111.2 cm3; (16)Polarizability: 16.45×10-24cm3; (17)Surface Tension: 58.6 dyne/cm; (18)Density: 1.533 g/cm3; (19)Flash Point: 195.7 °C; (20)Enthalpy of Vaporization: 62.55 kJ/mol; (21)Boiling Point: 400.1 °C at 760 mmHg; (22)Vapour Pressure: 3.02E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Clc1cc2ncnc2cc1F
2.InChI: InChI=1/C7H4ClFN2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,(H,10,11)
3.InChIKey: YITVVUARATZCAT-UHFFFAOYAE