4-Mercaptopyridine

The CAS registry number of 4-Mercaptopyridine is 4556-23-4. The IUPAC name is pyridine-4(1H)-thione. Its EINECS registry number is 224-926-1. In addition, the molecula formula is C₅H₅NS and the molecular weight is 111.16. It belongs to the class of Pyridine. And it is yellow to light yellow crystalline powder. It should be stored in a cool, ventilated and dry place.

Physical properties about this chemical are: (1)ACD/LogP: -0.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.47; (4)ACD/LogD (pH 7.4): -1.47; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 35.33 Å²; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 33.73 cm³; (15)Molar Volume: 92 cm³; (16)Polarizability: 13.37 ×10^-24cm³; (17)Surface Tension: 55 dyne/cm; (18)Density: 1.2 g/cm³; (19)Flash Point: 60.5 °C; (20)Enthalpy of Vaporization: 41.28 kJ/mol; (21)Boiling Point: 176.5 °C at 760 mmHg; (22)Vapour Pressure: 1.09 mmHg at 25°C.

Uses of 4-Mercaptopyridine: it can react with 3-chloromethyl-3H-benzooxazole-2-thione to get 3-(pyridin-4-ylsulfanylmethyl)-3H-benzooxazole-2-thione. This reaction will need reagent EtONa and solvent ethanol. The reaction time is 4 hours by heating. The yield is about 75%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. What's more, you should avoid contact with skin and eyes. This material may have harm to the environment, especially to the water.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C\1\C=C/N/C=C/1
(2)InChI: InChI=1/C5H5NS/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)
(3)InChIKey: FHTDDANQIMVWKZ-UHFFFAOYAP

The toxicity data is as follows: