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| CAS No.: | 1546-78-7 |
|---|---|
| Name: | 4-Hydroxy-6-(trifluoromethyl)pyrimidine |
| Molecular Structure: | |
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| Formula: | C5H3F3N2O |
| Molecular Weight: | 164.087 |
| Synonyms: | 4(1H)-Pyrimidinone,6-(trifluoromethyl)- (9CI);4-Pyrimidinol, 6-(trifluoromethyl)- (6CI,8CI);4-(Trifluoromethyl)pyrimidin-6-one;6-(Trifluoromethyl)pyrimidin-4-one;6-Trifluoromethyl-4-hydroxypyrimidine;6-Trifluoromethylpyrimidin-4-ol; |
| Density: | 1.522 g/cm3 |
| Melting Point: | 169-171 °C(lit.) |
| Boiling Point: | 228.992 °C at 760 mmHg |
| Flash Point: | 92.291 °C |
| Solubility: | Solubility in methanol (almost transparency). Slightly soluble in water. |
| Appearance: | White powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 46.01000 |
| LogP: | 1.20100 |
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Specification
The 4-Hydroxy-6-(trifluoromethyl)pyrimidine, with the CAS registry number 1546-78-7, is also known as 6-(Trifluoromethyl)pyrimidin-4-ol. It belongs to the product categories of Pyrimidine Series; Boronic Acid; Heterocyclic Compounds; Fluorinated Pyrimidine Derivatives; Pyrimidines. This chemical's molecular formula is C5H3F3N2O and molecular weight is 164.09. What's more, its IUPAC name is called 6-(Trifluoromethyl)-1H-pyrimidin-4-one. It should be stored in a cool, dry and well-ventilated place. This chemical is used as building block in chemical synthesis.
Physical properties about 4-Hydroxy-6-(trifluoromethyl)pyrimidine are: (1)ACD/LogP: 0.744; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.42; (4)ACD/LogD (pH 7.4): -0.82; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 4.19; (8)ACD/KOC (pH 7.4): 1.64; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 46.01 Å2; (13)Index of Refraction: 1.456; (14)Molar Refractivity: 29.297 cm3; (15)Molar Volume: 107.821 cm3; (16)Polarizability: 11.614×10-24cm3; (17)Surface Tension: 38.05 dyne/cm; (18)Density: 1.522 g/cm3; (19)Flash Point: 92.291 °C; (20)Enthalpy of Vaporization: 48.451 kJ/mol; (21)Boiling Point: 228.992 °C at 760 mmHg; (22)Vapour Pressure: 0.047 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. 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: FC(F)(F)C=1N\C=N/C(=O)C=1
(2) InChI: InChI=1S/C5H3F3N2O/c6-5(7,8)3-1-4(11)10-2-9-3/h1-2H,(H,9,10,11)
(3) InChIKey: LVOYSBZJJWPUBD-UHFFFAOYSA-N