2-(BENZYLTHIO)-3-NITROPYRIDINE

The Pyridine,3-nitro-2-[(phenylmethyl)thio]-, with the CAS registry number 69212-31-3, is also known as 2-(Benzylthio)-3-nitropyridine and 3-Nitro-2-benzylsulfanylpyridine. It belongs to the product categories of C9 to C46; Heterocyclic Building Blocks; Pyridines. This chemical's molecular formula is C₁₂H₁₀N₂O₂S and molecular weight is 246.29. What's more, both its IUPAC name and systematic name are the same which is called 2-(Benzylsulfanyl)-3-nitropyridine.

Physical properties about this chemical are: (1)ACD/LogP: 2.91; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.91; (4)ACD/LogD (pH 7.4): 2.91; (5)ACD/BCF (pH 5.5): 96.19; (6)ACD/BCF (pH 7.4): 96.19; (7)ACD/KOC (pH 5.5): 914.42; (8)ACD/KOC (pH 7.4): 914.42; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 84.01 Å²; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 67.93 cm³; (15)Molar Volume: 185.5 cm³; (16)Surface Tension: 62.8 dyne/cm; (17)Density: 1.32 g/cm³; (18)Flash Point: 192.4 °C; (19)Enthalpy of Vaporization: 61.95 kJ/mol; (20)Boiling Point: 394.6 °C at 760 mmHg; (21)Vapour Pressure: 4.45E-06 mmHg at 25 °C; (22)Melting Point: 70-72 °C.

Preparation of Pyridine,3-nitro-2-[(phenylmethyl)thio]-: this chemical can be prepared by 2-Chloro-3-nitro-pyridine and Phenylmethanethiol.

This reaction needs reagent TEA and solvent Methanol. The reaction time is 5 hours. The yield is 99%.

Uses of Pyridine,3-nitro-2-[(phenylmethyl)thio]-: it is used to produce other chemicals. For example, it is used to produce Chloro-(3-nitro-pyridin-2-yl)-sulfane.

The reaction occurs with reagent SO₂Cl₂, Pyridine and other condition of heating for 1 hour. The yield is 81%.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. And in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c2cccnc2SCc1ccccc1
(2) InChI: InChI=1/C12H10N2O2S/c15-14(16)11-7-4-8-13-12(11)17-9-10-5-2-1-3-6-10/h1-8H,9H2
(3) InChIKey: CRGAGHBQCBIQPJ-UHFFFAOYAF