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20885-21-6

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Basic Information
CAS No.: 20885-21-6
Name: 5-NITRO-2-METHYLTHIOPYRIDINE
Article Data: 20
Molecular Structure:
Molecular Structure of 20885-21-6 (5-NITRO-2-METHYLTHIOPYRIDINE)
Formula: C6H6N2O2S
Molecular Weight: 170.19
Synonyms: 2-(Methylthio)-5-nitropyridine;3-Nitro-6-(methylthio)pyridine;
Density: 1.35 g/cm3
Boiling Point: 309.9 °C at 760 mmHg
Flash Point: 141.2 °C
PSA: 84.01000
LogP: 2.23490
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Specification

The Pyridine, 2-(methylthio)-5-nitro-, with the CAS registry number 20885-21-6, is also known as 5-Nitro-2-methylthiopyridine. This chemical's molecular formula is C6H6N2O2S and molecular weight is 170.19. What's more, its systematic name is 2-(Methylsulfanyl)-5-nitropyridine.

Physical properties about Pyridine, 2-(methylthio)-5-nitro- are: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.8; (4)ACD/LogD (pH 7.4): 1.8; (5)ACD/BCF (pH 5.5): 13.83; (6)ACD/BCF (pH 7.4): 13.83; (7)ACD/KOC (pH 5.5): 228.17; (8)ACD/KOC (pH 7.4): 228.17; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 84.01 Å2; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 43.22 cm3; (15)Molar Volume: 125.3 cm3; (16)Polarizability: 17.13×10-24 cm3; (17)Surface Tension: 59.8 dyne/cm; (18)Density: 1.35 g/cm3; (19)Flash Point: 141.2 °C; (20)Enthalpy of Vaporization: 52.88 kJ/mol; (21)Boiling Point: 309.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00113 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1cnc(SC)cc1
(2) InChI: InChI=1/C6H6N2O2S/c1-11-6-3-2-5(4-7-6)8(9)10/h2-4H,1H3
(3) InChIKey: SUATXLIQPPUGPW-UHFFFAOYAB