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116470-66-7

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Basic Information
CAS No.: 116470-66-7
Name: 2-(TRIFLUOROMETHYL)-5-NITROPYRIDINE
Article Data: 6
Molecular Structure:
Molecular Structure of 116470-66-7 (2-(TRIFLUOROMETHYL)-5-NITROPYRIDINE)
Formula: C6H3F3N2O2
Molecular Weight: 192.097
Synonyms: 5-NITRO-2-(TRIFLUOROMETHYL)PYRIDINE;2-(TRIFLUOROMETHYL)-5-NITROPYRIDINE
Density: 1.35 g/cm3
Boiling Point: 371.2 °C at 760 mmHg
Flash Point: 178.3 °C
Hazard Symbols: ToxicT；CorrosiveC；FlammableF
Risk Codes: 20/21/22-36/37/38
Safety: 26-36/37/39-45-16
PSA: 58.71000
LogP: 2.53180
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Specification

The Pyridine,5-nitro-2-(trifluoromethyl)-, with its CAS registry number 116470-66-7, has the systematic name of 5-nitro-2-(trifluoromethyl)pyridine. With the molecular foumula of C6H3F3N2O2, its formula weight is 192.1. Besides its product categories are including Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Anilines, Amides & Amines; Anisoles, Alkyloxy Compounds & Phenylacetates; Nitro Compounds.

The characteristics of Pyridine,5-nitro-2-(trifluoromethyl)- are as follows: (1)ACD/LogP: 1.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.17; (4)ACD/LogD (pH 7.4): 1.17; (5)#H bond acceptors: 4; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 58.71 Å2; (9)Index of Refraction: 1.472; (10)Molar Refractivity: 35.86 cm3; (11)Molar Volume: 128 cm3; (12)Polarizability: 14.21×10-24cm3; (13)Surface Tension: 36.2 dyne/cm; (14)Density: 1.5 g/cm3; (15)Flash Point: 85.1 °C; (16)Enthalpy of Vaporization: 43.5 kJ/mol; (17)Boiling Point: 217.1 °C at 760 mmHg; (18)Vapour Pressure: 0.199 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:c1cc(ncc1[N+](=O)[O-])C(F)(F)F
(2)InChI:InChI=1/C6H3F3N2O2/c7-6(8,9)5-2-1-4(3-10-5)11(12)13/h1-3H
(3)InChIKey:ZTSJYRKGWJZNON-UHFFFAOYAV
(4)Std. InChI:InChI=1S/C6H3F3N2O2/c7-6(8,9)5-2-1-4(3-10-5)11(12)13/h1-3H
(5)Std. InChIKey:ZTSJYRKGWJZNON-UHFFFAOYSA-N