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| CAS No.: | 166672-22-6 |
|---|---|
| Name: | 5-(benzyloxy)pyrimidine-2-carbonitrile |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C12H9N3O |
| Molecular Weight: | 211.223 |
| Synonyms: | 5-Benzyloxy-2-cyanopyrimidine; |
| Density: | 1.252 g/cm3 |
| Boiling Point: | 406.218 °C at 760 mmHg |
| Flash Point: | 199.474 °C |
| PSA: | 58.80000 |
| LogP: | 1.92728 |
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- Total:35 Page 1 of 1 1
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Specification
This chemical is called 5-Benzyloxypyrimidine-2-carbonitrile, and its CAS registry number is 166672-22-6. With the molecular formula of C12H9N3O, its molecular weight is 211.22. Additionally, its product category is Pyrimidine.
Other characteristics of the 5-Benzyloxypyrimidine-2-carbonitrile can be summarised as followings: (1)ACD/LogP: 1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.104; (4)ACD/LogD (pH 7.4): 1.104; (5)ACD/BCF (pH 5.5): 4.066; (6)ACD/BCF (pH 7.4): 4.066; (7)ACD/KOC (pH 5.5): 94.984; (8)ACD/KOC (pH 7.4): 94.984; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 58.8 Å2; (13)Index of Refraction: 1.604; (14)Molar Refractivity: 57.996 cm3; (15)Molar Volume: 168.685 cm3; (16)Polarizability: 22.992×10-24cm3; (17)Surface Tension: 63.721 dyne/cm; (18)Density: 1.252 g/cm3; (19)Flash Point: 199.474 °C; (20)Enthalpy of Vaporization: 65.792 kJ/mol; (21)Boiling Point: 406.218 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Production method of this chemical: The 5-Benzyloxypyrimidine-2-carbonitrile could be obtained by the reactants of 5-benzyloxy-2-methanesulfonyl-pyrimidine and hydrocyanic acid; potassium salt. This reaction needs the solvent of dimethylformamide. The yield is 62 %. In addition, this reaction should be taken for 3 hours at the temperature of 100 °C.
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You can still convert the following datas into molecular structure:
1.SMILES: c1ccc(cc1)COc2cnc(nc2)C#N
2.InChI: InChI=1/C12H9N3O/c13-6-12-14-7-11(8-15-12)16-9-10-4-2-1-3-5-10/h1-5,7-8H,9H2
3.InChIKey: IGWUAUDJTKKCAB-UHFFFAOYAD