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| CAS No.: | 58481-14-4 |
|---|---|
| Name: | Ethyl 2-cyanoisonicotinate |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C9H8N2O2 |
| Molecular Weight: | 176.175 |
| Synonyms: | Ethyl 2-cyanopyridine-4-carboxylate; |
| Density: | 1.21 g/cm3 |
| Melting Point: | 42-44℃ |
| Boiling Point: | 308.616 °C at 760 mmHg |
| Flash Point: | 140.446 °C |
| Risk Codes: | 20/21/22 |
| Safety: | 36/37 |
| PSA: | 62.98000 |
| LogP: | 1.12998 |
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Specification
The Ethyl 2-cyanoisonicotinate has CAS registry number 58481-14-4. This chemical's molecular formula is C9H8N2O2 and molecular weight is 176.172. What's more, its systematic name is called Ethyl 2-cyanopyridine-4-carboxylate.
Physical properties about Ethyl 2-cyanoisonicotinate are: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 7; (6)ACD/BCF (pH 7.4): 7; (7)ACD/KOC (pH 5.5): 135; (8)ACD/KOC (pH 7.4): 135; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 62.98 Å2; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 44.862 cm3; (15)Molar Volume: 145.551 cm3; (16)Surface Tension: 52.884 dyne/cm; (17)Density: 1.21 g/cm3; (18)Flash Point: 140.446 °C; (19)Enthalpy of Vaporization: 54.931 kJ/mol; (20)Boiling Point: 308.616 °C at 760 mmHg; (21)Vapour Pressure: 0.001 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1cc(ccn1)C(=O)OCC
(2) InChI: InChI=1/C9H8N2O2/c1-2-13-9(12)7-3-4-11-8(5-7)6-10/h3-5H,2H2,1H3
(3) InChIKey: HZIKYLAZZZSYKF-UHFFFAOYAS