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40851-96-5

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Basic Information
CAS No.: 40851-96-5
Name: 5-chloro-2-(trifluoromethyl)-3H-imidazo[4,5-b]pyridine
Molecular Structure:
Molecular Structure of 40851-96-5 (5-chloro-2-(trifluoromethyl)-3H-imidazo[4,5-b]pyridine)
Formula: C7H3ClF3N3
Molecular Weight: 221.57
Synonyms: 1H-Imidazo[4,5-b]pyridine,5-chloro-2-(trifluoromethyl)- (9CI);
Density: 1.656 g/cm3
Boiling Point: 310.179 °C at 760 mmHg
Flash Point: 141.392 °C
PSA: 41.57000
LogP: 2.63010
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Specification

This chemical is called 3H-Imidazo[4,5-b]pyridine,5-chloro-2-(trifluoromethyl)-, and its systematic name is 5-chloro-2-(trifluoromethyl)-3H-imidazo[4,5-b]pyridine. With the molecular formula of C7H3ClF3N3, its molecular weight is 221.57. The CAS registry number of this chemical is 40851-96-5.

Other characteristics of the 3H-Imidazo[4,5-b]pyridine,5-chloro-2-(trifluoromethyl)- can be summarised as followings: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.81; (4)ACD/LogD (pH 7.4): 0.101; (5)ACD/BCF (pH 5.5): 1.207; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.386; (8)ACD/KOC (pH 7.4): 3.399; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.57 Å2; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 44.586 cm3; (15)Molar Volume: 133.78 cm3; (16)Polarizability: 17.675×10-24cm3; (17)Surface Tension: 47.974 dyne/cm; (18)Density: 1.656 g/cm3; (19)Flash Point: 141.392 °C; (20)Enthalpy of Vaporization: 52.901 kJ/mol; (21)Boiling Point: 310.179 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: c1cc(nc2c1nc([nH]2)C(F)(F)F)Cl
2.InChI: InChI=1/C7H3ClF3N3/c8-4-2-1-3-5(13-4)14-6(12-3)7(9,10)11/h1-2H,(H,12,13,14)
3.InChIKey: JIFFIOLNCXHOHH-UHFFFAOYAM