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1H-Benzimidazole,6-nitro-2-(trifluoromethyl)- (327-19-5)

Identification
Name:1H-Benzimidazole,6-nitro-2-(trifluoromethyl)-
Synonyms:1H-Benzimidazole,5-nitro-2-(trifluoromethyl)- (9CI);Benzimidazole, 5(or6)-nitro-2-(trifluoromethyl)- (7CI);Benzimidazole,5-nitro-2-(trifluoromethyl)- (6CI,8CI);2-(Trifluoromethyl)-5-nitrobenzimidazole;5-Nitro-2-trifluoromethylbenzimidazole;6-Nitro-2-(trifluoromethyl)benzimidazole;
CAS:327-19-5
Molecular Formula: C8H4F3N3O2
Molecular Weight: 231.1315
InChI: InChI=1/C8H3ClF6O2S/c9-18(16,17)6-3-4(7(10,11)12)1-2-5(6)8(13,14)15/h1-3H
Molecular Structure: (C8H4F3N3O2) 1H-Benzimidazole,5-nitro-2-(trifluoromethyl)- (9CI);Benzimidazole, 5(or6)-nitro-2-(trifluoromethyl)-...
Properties
Density:1.645 g/cm3
Refractive index:1.434
Specification:

The 5-Nitro-2-trifluoromethylbenzimidazole, with the cas registry number 327-19-5, has the systematic name and IUPAC name of 6-nitro-2-(trifluoromethyl)-1H-benzimidazole. And the molecular formula of the chemical is C8H4F3N3O2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.85; (4)ACD/LogD (pH 7.4): 1.75; (5)ACD/BCF (pH 5.5): 82.93; (6)ACD/BCF (pH 7.4): 6.54; (7)ACD/KOC (pH 5.5): 778.71; (8)ACD/KOC (pH 7.4): 61.37; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 63.64 Å2; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 48.14 cm3; (15)Molar Volume: 140.4 cm3; (16)Polarizability: 19.08×10-24cm3; (17)Surface Tension: 52.2 dyne/cm; (18)Density: 1.645 g/cm3; (19)Flash Point: 173.5 °C; (20)Enthalpy of Vaporization: 58.53 kJ/mol; (21)Boiling Point: 363.2 °C at 760 mmHg; (22)Vapour Pressure: 3.82E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c2cc1c(nc(n1)C(F)(F)F)cc2
(2)InChI: InChI=1/C8H4F3N3O2/c9-8(10,11)7-12-5-2-1-4(14(15)16)3-6(5)13-7/h1-3H,(H,12,13)
(3)InChIKey: FEJRBJIEEALTTL-UHFFFAOYAW

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 3663ug/kg (3.663mg/kg)   Pesticide Science. Vol. 15, Pg. 31, 1984.

Safety Data
 

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