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| CAS No.: | 672-47-9 |
|---|---|
| Name: | 2-(TRIFLUOROMETHYL)PYRIMIDINE-4,6-DIOL |
| Molecular Structure: | |
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| Formula: | C5H3F3N2O2 |
| Molecular Weight: | 180.086 |
| Synonyms: | 4,6-Pyrimidinediol,2-(trifluoromethyl)- (7CI,8CI);2-Trifluoromethylpyrimidine-4,6-diol;NSC 52339; |
| Density: | 1.75 g/cm3 |
| Melting Point: | 254-256℃ |
| Boiling Point: | 228.5 °C at 760 mmHg |
| Flash Point: | 92 °C |
| Hazard Symbols: | T |
| Risk Codes: | 25 |
| Safety: | 45 |
| PSA: | 66.24000 |
| LogP: | 0.90660 |
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- Total:33 Page 1 of 1 1
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Specification
The 4(1H)-Pyrimidinone,6-hydroxy-2-(trifluoromethyl)-, with the CAS registry number 672-47-9, is also known as 2-Trifluoromethyl-pyrimidine-4,6-diol. This chemical's molecular formula is C5H3F3N2O2 and molecular weight is 180.08473. Its IUPAC name is called 4-hydroxy-2-(trifluoromethyl)-1H-pyrimidin-6-one.
Physical properties of 4(1H)-Pyrimidinone,6-hydroxy-2-(trifluoromethyl)-: (1)ACD/LogP: 0.87; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 4; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 1; (9)Index of Refraction: 1.516; (10)Molar Refractivity: 30.99 cm3; (11)Molar Volume: 102.5 cm3; (12)Surface Tension: 40.5 dyne/cm; (13)Density: 1.75 g/cm3; (14)Flash Point: 92 °C; (15)Enthalpy of Vaporization: 48.4 kJ/mol; (16)Boiling Point: 228.5 °C at 760 mmHg; (17)Vapour Pressure: 0.0486 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(N=C(NC1=O)C(F)(F)F)O
(2)InChI: InChI=1S/C5H3F3N2O2/c6-5(7,8)4-9-2(11)1-3(12)10-4/h1H,(H2,9,10,11,12)
(3)InChIKey: AMGBKPNVGVAFEN-UHFFFAOYSA-N