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| CAS No.: | 16830-24-3 |
|---|---|
| Name: | 2-methyl-4-pyridinecarboxylic acid methyl ester |
| Article Data: | 17 |
| Molecular Structure: | |
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| Formula: | C8H9NO2 |
| Molecular Weight: | 151.165 |
| Synonyms: | 2-Methyl-4-pyridinecarboxylic acid methyl ester; |
| Density: | 1.105 g/cm3 |
| Boiling Point: | 221.924 °C at 760 mmHg |
| Flash Point: | 88.017 °C |
| PSA: | 39.19000 |
| LogP: | 1.17660 |
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Specification
The Methyl 2-methylisonicotinate, with the CAS registry number 16830-24-3, is also known as 2-Methyl-4-pyridinecarboxylic acid methyl ester. It belongs to the product categories of Carboxylicester. This chemical's molecular formula is C8H9NO2 and molecular weight is 151.16256. What's more, its IUPAC name is Methyl 2-methylpyridine-4-carboxylate.
Physical properties about Methyl 2-methylisonicotinate are: (1) ACD/LogP: 1.27; (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): 6; (6)ACD/BCF (pH 7.4): 6; (7)ACD/KOC (pH 5.5): 126; (8)ACD/KOC (pH 7.4): 128; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 39.19 Å2; (13)Index of Refraction: 1.51; (14)Molar Refractivity: 40.942 cm3; (15)Molar Volume: 136.825 cm3; (16)Polarizability: 16.231×10-24 cm3; (17)Surface Tension: 39.916 dyne/cm; (18)Density: 1.105 g/cm3; (19)Flash Point: 88.017 °C; (20)Enthalpy of Vaporization: 45.838 kJ/mol; (21)Boiling Point: 221.924 °C at 760 mmHg; (22)Vapour Pressure: 0.104 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)c1ccnc(c1)C
(2) InChI: InChI=1/C8H9NO2/c1-6-5-7(3-4-9-6)8(10)11-2/h3-5H,1-2H3
(3) InChIKey: HHUNWJWOJPWLNK-UHFFFAOYAR