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81654-02-6

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Basic Information
CAS No.: 81654-02-6
Name: 2,4-Dibromo-5-(trifluoromethyl)-1H-imidazole
Molecular Structure:
Molecular Structure of 81654-02-6 (2,4-Dibromo-5-(trifluoromethyl)-1H-imidazole)
Formula: C4HBr2F3N2
Molecular Weight: 293.87
Synonyms: 1H-Imidazole,2,4-dibromo-5-(trifluoromethyl)- (9CI);
Density: 2.316 g/cm3
Melting Point: 166-168 °C
Boiling Point: 313.365 °C at 760 mmHg
Flash Point: 143.318 °C
Hazard Symbols: IrritantXi
PSA: 28.68000
LogP: 2.95350
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Specification

The 2,4-Dibromo-5-(trifluoromethyl)-1H-imidazole, with CAS registry number 81654-02-6, belongs to the following product category: Heterocycle. It has the systematic name of 2,4-dibromo-5-(trifluoromethyl)-1H-imidazole. Besides this, it is also called 1H-imidazole, 2,4-dibromo-5-(trifluoromethyl)-. And the chemical formula of this chemical is C4HBr2F3N2.

Physical properties of 2,4-Dibromo-5-(trifluoromethyl)-1H-imidazole: (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 18; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 253; (8)ACD/KOC (pH 7.4): 18; (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: 1.529; (14)Molar Refractivity: 39.138 cm3; (15)Molar Volume: 126.86 cm3; (16)Polarizability: 15.515×10-24cm3; (17)Surface Tension: 40.095 dyne/cm; (18)Enthalpy of Vaporization: 55.444 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1nc(Br)nc1C(F)(F)F
(2)InChI: InChI=1/C4HBr2F3N2/c5-2-1(4(7,8)9)10-3(6)11-2/h(H,10,11)
(3)InChIKey: JOTAIPGEZUZEEJ-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C4HBr2F3N2/c5-2-1(4(7,8)9)10-3(6)11-2/h(H,10,11)
(5)Std. InChIKey: JOTAIPGEZUZEEJ-UHFFFAOYSA-N