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| CAS No.: | 136547-17-6 |
|---|---|
| Name: | 4-(Trifluoromethyl)-2-pyrimidinethiol |
| Article Data: | 1 |
| Molecular Structure: | |
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|
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| Formula: | C5H3F3N2S |
| Molecular Weight: | 180.153 |
| Synonyms: | 2-Mercapto-4-trifluoromethylpyrimidine;4-(Trifluoromethyl)pyrimidine-2-thiol;4-Trifluoromethyl-2-pyrimidinethione;4-Trifluoromethylpyrimidin-2-thiol; |
| EINECS: | 625-180-3 |
| Density: | 1.545 g/cm3 |
| Melting Point: | 164-166 °C(lit.) |
| Boiling Point: | 144.691 °C at 760 mmHg |
| Flash Point: | 41.308 °C |
| Appearance: | orange needle-like crystalline solid |
| Hazard Symbols: |
 T
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| Risk Codes: | 23/24/25 |
| Safety: | 36/37/39-45 |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 64.58000 |
| LogP: | 1.78410 |
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Specification
The 4-(Trifluoromethyl)-2-pyrimidinethiol with the cas number 136547-17-6, is also called 4-(Trifluoromethyl)-2(1H)-pyrimidinethione.This chemical belongs to the following product categories:(1)Pyrimidine series; (2)Pyrazines, Pyrimidines & Pyridazines; (3)Heterocyclic Compounds; (4)Pyrazines, Pyrimidines & Pyridazines; (5)Building Blocks; (6)Heterocyclic Building Blocks; (7)Pyrimidines.
The properties of the chemical are: (1)ACD/LogP: 0.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.21; (4)ACD/LogD (pH 7.4): -1.11; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.39; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 47.69 Å2; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 36.61 cm3; (15)Molar Volume: 116.6 cm3; (16)Polarizability: 14.51×10-24cm3; (17)Surface Tension: 31.5 dyne/cm; (18)Enthalpy of Vaporization: 38.3 kJ/mol; (19)Vapour Pressure: 4.73 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:(1)Toxic by inhalation, in contact with skin and if swallowed.; (2)Wear suitable protective clothing, gloves and eye/face protection; (3)In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible).
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)C\1=C\C=N/C(=S)N/1
(2)InChI: InChI=1/C5H3F3N2S/c6-5(7,8)3-1-2-9-4(11)10-3/h1-2H,(H,9,10,11)