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13958-88-8

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Basic Information
CAS No.: 13958-88-8
Name: 3-FLUORO-4-NITRO-5-PICOLINE 1-OXIDE
Molecular Structure:
Molecular Structure of 13958-88-8 (3-FLUORO-4-NITRO-5-PICOLINE 1-OXIDE)
Formula: C6H5FN2O3
Molecular Weight: 172.116
Synonyms: 3-Picoline,5-fluoro-4-nitro-, 1-oxide (8CI);
Density: 1.483g/cm3
Boiling Point: 402.877 °C at 760 mmHg
Flash Point: 197.453 °C
PSA: 71.28000
LogP: 1.99400
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Specification

The Pyridine,3-fluoro-5-methyl-4-nitro-, 1-oxide, with CAS registry number 13958-88-8, belongs to the following product category: Pyridines. It has the systematic name of 3-fluoro-5-methyl-4-nitro-1-oxido-pyridin-1-ium. And the chemical formula of this chemical is C6H5FN2O3.

Physical properties of Pyridine,3-fluoro-5-methyl-4-nitro-, 1-oxide: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 16.684; (5)ACD/KOC (pH 7.4): 16.684; (6)#H bond acceptors: 5; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 71.28 Å2; (10)Index of Refraction: 1.565; (11)Molar Refractivity: 37.797 cm3; (12)Molar Volume: 116.057 cm3; (13)Polarizability: 14.984×10-24cm3; (14)Surface Tension: 50.325 dyne/cm; (15)Density: 1.483 g/cm3; (16)Flash Point: 197.453 °C; (17)Enthalpy of Vaporization: 62.862 kJ/mol; (18)Boiling Point: 402.877 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1c[n+](cc(c1[N+](=O)[O-])F)[O-]
(2)InChI: InChI=1/C6H5FN2O3/c1-4-2-8(10)3-5(7)6(4)9(11)12/h2-3H,1H3
(3)InChIKey: ZQGANXDYXDMUFR-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C6H5FN2O3/c1-4-2-8(10)3-5(7)6(4)9(11)12/h2-3H,1H3
(5)Std. InChIKey: ZQGANXDYXDMUFR-UHFFFAOYSA-N