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| CAS No.: | 51953-18-5 |
|---|---|
| Name: | 4-Pyrimidinol |
| Molecular Structure: | |
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| Formula: | C4H4N2O |
| Molecular Weight: | 96.0886 |
| Synonyms: | 3H-Pyrimidin-4-one;4(1H)-Pyrimidinone;4(6)-Hydroxypyrimidine; |
| EINECS: | 224-932-4;257-545-4 |
| Density: | 1.293 g/cm3 |
| Melting Point: | 163-165oC |
| Boiling Point: | 227.232 °C at 760 mmHg |
| Flash Point: | 91.227 °C |
| Hazard Symbols: | R36/37/38:; |
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 46.01000 |
| LogP: | 0.18220 |
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Specification
The 4-Pyrimidinol, with the CAS registry number 51953-18-5, is also known as 1H-Pyrimidin-4-one. Its molecular formula is C4H4N2O and its systematic name is pyrimidin-4(3H)-one. Additionally, its product category is Pyrimidine.
Other characteristics of the 4-Pyrimidinol can be summarised as followings: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 4.228; (4)ACD/KOC (pH 7.4): 4.127; (5)#H bond acceptors: 3; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: 41.46 Å2; (9)Index of Refraction: 1.596; (10)Molar Refractivity: 25.386 cm3; (11)Molar Volume: 74.621 cm3; (12)Polarizability: 10.064×10-24cm3; (13)Surface Tension: 50.75 dyne/cm; (14)Density: 1.288 g/cm3; (15)Flash Point: 65.475 °C; (16)Enthalpy of Vaporization: 42.088 kJ/mol; (17)Boiling Point: 184.65 °C at 760 mmHg; (18)Vapour Pressure: 0.725 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: c1c[nH]cnc1=O
2.InChI: InChI=1/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)
3.InChIKey: DNCYBUMDUBHIJZ-UHFFFAOYAH