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116985-92-3

Basic Information
CAS No.: 116985-92-3
Name: METHYL 3-METHYL-4-PYRIDINECARBOXYLATE
Article Data: 7
Molecular Structure:
Molecular Structure of 116985-92-3 (METHYL 3-METHYL-4-PYRIDINECARBOXYLATE)
Formula: C8H9NO2
Molecular Weight: 151.165
Synonyms: 4-Pyridinecarboxylicacid, 3-methyl-, methyl ester;
Density: 1.105 g/cm3
Boiling Point: 221.062 °C at 760 mmHg
Flash Point: 87.495 °C
PSA: 39.19000
LogP: 1.17660
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Specification

The Methyl 3-methylisonicotinate, with the CAS registry number 116985-92-3, is also known as 4-Pyridinecarboxylicacid, 3-methyl-, methyl ester. It belongs to the product categories of Carboxylicester; Pharmacetical. This chemical's molecular formula is C8H9NO2 and molecular weight is 151.16. What's more, its IUPAC name is Methyl 3-methylpyridine-4-carboxylate.

Physical properties about Methyl 3-methylisonicotinate are: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.071; (4)ACD/LogD (pH 7.4): 1.074; (5)ACD/BCF (pH 5.5): 3.829; (6)ACD/BCF (pH 7.4): 3.859; (7)ACD/KOC (pH 5.5): 90.779; (8)ACD/KOC (pH 7.4): 91.503; (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: 87.495 °C; (20)Enthalpy of Vaporization: 45.75 kJ/mol; (21)Boiling Point: 221.062 °C at 760 mmHg; (22)Vapour Pressure: 0.109 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cc1cnccc1C(=O)OC
(2) InChI: InChI=1/C8H9NO2/c1-6-5-9-4-3-7(6)8(10)11-2/h3-5H,1-2H3
(3) InChIKey: UWOZODSMOOALPG-UHFFFAOYAB