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| CAS No.: | 175135-18-9 |
|---|---|
| Name: | 4-CHLORO-2-MERCAPTO-6-(TRIFLUOROMETHYL)BENZIMIDAZOLE |
| Molecular Structure: | |
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| Formula: | C8H4ClF3N2S |
| Molecular Weight: | 252.64 |
| Synonyms: | 4-Chloro-2-mercapto-6-trifluoromethylbenzimidazole;7-Chloro-5-(trifluoromethyl)-1H-benzimidazole-2-thiol;4-chloro-6-(trifluoromethyl)-1,3-dihydro-2H-benzimidazole-2-thione;1H-Benzimidazole-2-thiol, 4-chloro-6-(trifluoromethyl)-;4-chloro-6-(trifluoromethyl)-1H-benzo[d]imidazole-2-thiol; |
| Density: | 1.67 g/cm3 |
| Melting Point: | 310 °C |
| Boiling Point: | 275.9 °C at 760 mmHg |
| Flash Point: | 120.6 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 37/39 |
| PSA: | 67.48000 |
| LogP: | 3.52380 |
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Specification
The 2H-Benzimidazole-2-thione,4-chloro-1,3-dihydro-6-(trifluoromethyl)-, with the CAS registry number 175135-18-9, has the systematic name of 4-chloro-6-(trifluoromethyl)-1,3-dihydro-2H-benzimidazole-2-thione. It belongs to the product categories of Imidazol & Benzimidazole. And the molecular formula of the chemical is C8H4ClF3N2S.
The characteristics of 2H-Benzimidazole-2-thione,4-chloro-1,3-dihydro-6-(trifluoromethyl)- are as followings: (1)ACD/LogP: 3.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.71; (4)ACD/LogD (pH 7.4): 3.69; (5)ACD/BCF (pH 5.5): 391.31; (6)ACD/BCF (pH 7.4): 371.62; (7)ACD/KOC (pH 5.5): 2496; (8)ACD/KOC (pH 7.4): 2370.46; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 38.57 Å2; (13)Index of Refraction: 1.626; (14)Molar Refractivity: 53.56 cm3; (15)Molar Volume: 151.1 cm3; (16)Polarizability: 21.23×10-24cm3; (17)Surface Tension: 56.6 dyne/cm; (18)Density: 1.67 g/cm3; (19)Flash Point: 120.6 °C; (20)Enthalpy of Vaporization: 51.44 kJ/mol; (21)Boiling Point: 275.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00496 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable 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: FC(F)(F)c1cc2c(c(Cl)c1)NC(=S)N2
(2)InChI: InChI=1/C8H4ClF3N2S/c9-4-1-3(8(10,11)12)2-5-6(4)14-7(15)13-5/h1-2H,(H2,13,14,15)
(3)InChIKey: HPLKCIAVCNSXLZ-UHFFFAOYAN