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| CAS No.: | 10165-86-3 |
|---|---|
| Name: | METHYL 6-FORMYLNICOTINATE |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C8H7NO3 |
| Molecular Weight: | 165.148 |
| Synonyms: | Nicotinicacid, 6-formyl-, methyl ester (7CI,8CI);6-Formylnicotinic acid methyl ester;6-Formylpyridine-3-carboxylic acid methyl ester;Methyl 6-formylnicotinate;Methyl 6-formylpyridine-3-carboxylate; |
| Density: | 1.249 g/cm3 |
| Melting Point: | 115-116.7 °C |
| Boiling Point: | 272.9 °C at 760 mmHg |
| Flash Point: | 118.9 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 37/38-41 |
| Safety: | 26-39-36 |
| PSA: | 56.26000 |
| LogP: | 0.68070 |
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Specification
The 3-Pyridinecarboxylicacid, 6-formyl-, methyl ester, with the CAS registry number 10165-86-3, is also known as Methyl 6-formylnicotinate. This chemical's molecular formula is C8H7NO3 and molecular weight is 165.15. What's more, its systematic name is methyl 6-formylpyridine-3-carboxylate.
Physical properties of 3-Pyridinecarboxylicacid, 6-formyl-, methyl ester are:(1)ACD/LogP: 1.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): 1.02; (5)ACD/BCF (pH 5.5): 3.53; (6)ACD/BCF (pH 7.4): 3.53; (7)ACD/KOC (pH 5.5): 85.86; (8)ACD/KOC (pH 7.4): 85.87; (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: 1.561; (14)Molar Refractivity: 42.87 cm3; (15)Molar Volume: 132.2 cm3; (16)Polarizability: 16.99×10-24cm3; (17)Surface Tension: 49.8 dyne/cm; (18)Density: 1.249 g/cm3; (19)Flash Point: 118.9 °C; (20)Enthalpy of Vaporization: 51.12 kJ/mol; (21)Boiling Point: 272.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00591 mmHg at 25°C;
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=Cc1ncc(C(=O)OC)cc1
(2)InChI: InChI=1/C8H7NO3/c1-12-8(11)6-2-3-7(5-10)9-4-6/h2-5H,1H3
(3)InChIKey: BZOWIADSJYMJJJ-UHFFFAOYAA