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| CAS No.: | 53940-11-7 |
|---|---|
| Name: | METHYL 3-CYANOPYRIDINE-2-CARBOXYLATE |
| Molecular Structure: | |
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| Formula: | C8H6N2O2 |
| Molecular Weight: | 162.148 |
| Synonyms: | METHYL 3-CYANOPYRIDINE-2-CARBOXYLATE;METHL 3-CYANOPYRIDINE-2-CARBOXYLATE |
| Density: | 1.256 g/cm3 |
| Boiling Point: | 332.347 °C at 760 mmHg |
| Flash Point: | 154.798 °C |
| PSA: | 62.98000 |
| LogP: | 0.73988 |
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Specification
The 2-Pyridinecarboxylicacid, 3-cyano-, methyl ester, its CAS registry number is 53940-11-7. This chemical's molecular formula is C8H6N2O2 and molecular weight is 162.1454. What's more, its systematic name is called Methyl 3-cyanopyridine-2-carboxylate.
Physical properties about this chemical are: (1)ACD/LogP: 0.14; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 25; (8)ACD/KOC (pH 7.4): 25; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 62.98 Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 40.231 cm3; (15)Molar Volume: 129.116 cm3; (16)Surface Tension: 55.512 dyne/cm; (17)Density: 1.256 g/cm3; (18)Flash Point: 154.798 °C; (19)Enthalpy of Vaporization: 57.511 kJ/mol; (20)Boiling Point: 332.347 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
Preparation of 2-Pyridinecarboxylicacid, 3-cyano-: this chemical can be prepared by 3-Cyano-pyridine-2-carboxylic acid and Methanol.
This reaction needs reagents Ethyl chloroformate, Triethylamine and solvent CH2Cl2 at temperature of -10 °C. The yield is 95%.
Uses of 2-Pyridinecarboxylicacid, 3-cyano-: it is used to produce other chemicals. For example, it is used to produce 5-Imino-5,6-dihydro-pyrrolo[3,4-b]pyridin-7-one.
The reaction occurs with reagent Ammonia and solvent Methanol. The yield is 96%.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)c1ncccc1C#N
(2) InChI: InChI=1/C8H6N2O2/c1-12-8(11)7-6(5-9)3-2-4-10-7/h2-4H,1H3
(3) InChIKey: GAWKMHTZRPFQCO-UHFFFAOYAF