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| CAS No.: | 69950-65-8 |
|---|---|
| Name: | 6-FORMYL-2-PYRIDINE CARBOXYLIC ACID METHYL ESTER |
| Molecular Structure: | |
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| Formula: | C8H7NO3 |
| Molecular Weight: | 165.148 |
| Synonyms: | 6-FORMYL-2-PYRIDINE CARBOXYLIC ACID METHYL ESTER;methyl 6-formylpyridine-2-carboxylate;Methyl 6-formylpicolinate; |
| Density: | 1.249g/cm3 |
| Melting Point: | 94-98 °C |
| Boiling Point: | 296.628 °C at 760 mmHg |
| Flash Point: | 133.196 °C |
| PSA: | 56.26000 |
| LogP: | 0.68070 |
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- Total:32 Page 1 of 1 1
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Specification
The Methyl 6-formyl-2-pyridinecarboxylate, with cas registry number 69950-65-8, has the systematic name of methyl 6-formylpyridine-2-carboxylate. And its IUPAC name is the same one. Besides this, it is also called 2-pyridinecarboxylic acid, 6-formyl-, methyl ester.
Physical properties about this chemical are: (1)ACD/LogP: 0.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.536; (4)ACD/LogD (pH 7.4): 0.536; (5)ACD/BCF (pH 5.5): 1.504; (6)ACD/BCF (pH 7.4): 1.504; (7)ACD/KOC (pH 5.5): 46.609; (8)ACD/KOC (pH 7.4): 46.609; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 56.26 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 42.87 cm3; (15)Molar Volume: 132.216 cm3; (16)Polarizability: 16.995×10-24cm3; (17)Surface Tension: 49.856 dyne/cm; (18)Enthalpy of Vaporization: 53.642 kJ/mol; (19)Vapour Pressure: 0.001 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)c1cccc(n1)C=O
(2)InChI: InChI=1/C8H7NO3/c1-12-8(11)7-4-2-3-6(5-10)9-7/h2-5H,1H3
(3)InChIKey: CERBENZCBVYKEF-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C8H7NO3/c1-12-8(11)7-4-2-3-6(5-10)9-7/h2-5H,1H3
(5)Std. InChIKey: CERBENZCBVYKEF-UHFFFAOYSA-N