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| CAS No.: | 175202-75-2 |
|---|---|
| Name: | 4-(2-Thienyl)pyrimidine-2-thiol |
| Molecular Structure: | |
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| Formula: | C8H6N2S2 |
| Molecular Weight: | 194.28 |
| Synonyms: | 2-Mercapto-4-(thien-2-yl)pyrimidine; |
| Density: | 1.41 g/cm3 |
| Melting Point: | 206 °C |
| Boiling Point: | 344.4 °C at 760 mmHg |
| Flash Point: | 162.1 °C |
| Hazard Symbols: | R20/21/22-36/37/38:; |
| Risk Codes: | 20/21/22-36/37/38-36-22 |
| Safety: | 26-36/37/39 |
| PSA: | 92.82000 |
| LogP: | 2.49380 |
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Specification
The 4-(2-Thienyl)pyrimidine-2-thiol, with the CAS registry number 175202-75-2, is also known as 2-Mercapto-4-(thien-2-yl)pyrimidine. This chemical's molecular formula is C8H6N2S2 and molecular weight is 194.28. What's more, its systematic name is called 6-Thiophen-2-ylpyrimidine-2(1H)-thione.
Physical properties about 4-(2-Thienyl)pyrimidine-2-thiol are: (1)ACD/LogP: 0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.9; (4)ACD/LogD (pH 7.4): 0.66; (5)ACD/BCF (pH 5.5): 2.85; (6)ACD/BCF (pH 7.4): 1.64; (7)ACD/KOC (pH 5.5): 73.37; (8)ACD/KOC (pH 7.4): 42.39; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 75.93 Å2; (13)Index of Refraction: 1.746; (14)Molar Refractivity: 55.55 cm3; (15)Molar Volume: 136.8 cm3; (16)Surface Tension: 54.2 dyne/cm; (17)Density: 1.41 g/cm3; (18)Flash Point: 162.1 °C; (19)Enthalpy of Vaporization: 58.84 kJ/mol; (20)Boiling Point: 344.4 °C at 760 mmHg; (21)Vapour Pressure: 6.6E-05 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin eyes and respiratory system or other mucous membranes. It is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting 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: S=C1\N=C/C=C(\N1)c2sccc2
(2) InChI: InChI=1/C8H6N2S2/c11-8-9-4-3-6(10-8)7-2-1-5-12-7/h1-5H,(H,9,10,11)
(3) InChIKey: IPUPBWKUWAKTQL-UHFFFAOYAC