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Basic Information
CAS No.: 656-49-5
Name: 5-CHLORO-2-(TRIFLUOROMETHYL)BENZIMIDAZOLE
Article Data: 8
Molecular Structure:
Molecular Structure of 656-49-5 (5-CHLORO-2-(TRIFLUOROMETHYL)BENZIMIDAZOLE)
Formula: C8H4ClF3N2
Molecular Weight: 220.579
Synonyms: 1H-Benzimidazole,5-chloro-2-(trifluoromethyl)- (9CI);Benzimidazole, 5(or6)-chloro-2-(trifluoromethyl)- (7CI);Benzimidazole,5-chloro-2-(trifluoromethyl)- (6CI,8CI);5-Chloro-2-trifluoromethylbenzimidazole;
Density: 1.569 g/cm3
Melting Point: 203 °C
Boiling Point: 301 °C at 760 mmHg
Flash Point: 135.9 °C
Solubility: 43.5 mg/L at 25 °C in water
PSA: 28.68000
LogP: 3.23510
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Specification

The IUPAC name of 1H-Benzimidazole,6-chloro-2-(trifluoromethyl)- is 6-chloro-2-(trifluoromethyl)-1H-benzimidazole. With the CAS registry number 656-49-5, it is also named as 5-Chloro-2-(trifluoromethyl)benzimidazole. The product's category is Imidazol & Benzimidazole. In addition, its molecular formula is C8H4ClF3N2 and its molecular weight is 220.58.

The other characteristics of 1H-Benzimidazole,6-chloro-2-(trifluoromethyl)- can be summarized as: (1)ACD/LogP: 3.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.13; (4)ACD/LogD (pH 7.4): 3.08; (5)ACD/BCF (pH 5.5): 141.88; (6)ACD/BCF (pH 7.4): 125.31; (7)ACD/KOC (pH 5.5): 1207; (8)ACD/KOC (pH 7.4): 1066.01; (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: 1.575; (14)Molar Refractivity: 46.49 cm3; (15)Molar Volume: 140.5 cm3; (16)Polarizability: 18.43×10-24cm3; (17)Surface Tension: 42 dyne/cm; (18)Density: 1.569 g/cm3; (19)Flash Point: 135.9 °C; (20)Enthalpy of Vaporization: 51.95 kJ/mol; (21)Boiling Point: 301 °C at 760 mmHg; (22)Vapour Pressure: 0.00193 mmHg at 25 °C; (23)Water Solubility: 43.5 mg/L at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)(F)c2nc1ccc(Cl)cc1n2
(2)InChI: InChI=1/C8H4ClF3N2/c9-4-1-2-5-6(3-4)14-7(13-5)8(10,11)12/h1-3H,(H,13,14)
(3)InChIKey: OQKQEDXERMELRT-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C8H4ClF3N2/c9-4-1-2-5-6(3-4)14-7(13-5)8(10,11)12/h1-3H,(H,13,14)
(5)Std. InChIKey: OQKQEDXERMELRT-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 46mg/kg (46mg/kg)   Biochemical Pharmacology. Vol. 18, Pg. 1389, 1969.
rat LD50 oral 6817ug/kg (6.817mg/kg)   Pesticide Science. Vol. 15, Pg. 31, 1984.