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CAS No.: | 1721-26-2 |
---|---|
Name: | Ethyl 2-methylnicotinate |
Article Data: | 33 |
Molecular Structure: | |
Formula: | C9H11NO2 |
Molecular Weight: | 165.192 |
Synonyms: | Nicotinicacid, 2-methyl-, ethyl ester (6CI,7CI,8CI);2-Methylnicotinic acid ethyl ester;Ethyl 2-methyl-3-pyridinecarboxylate;NSC 521051; |
EINECS: | 217-013-4 |
Density: | 1.077 g/cm3 |
Melting Point: | 146-147 °C |
Boiling Point: | 234.704 °C at 760 mmHg |
Flash Point: | 86.031 °C |
Solubility: | Slightly soluble in water. |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-37/39 |
PSA: | 39.19000 |
LogP: | 1.56670 |
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The Ethyl 2-methylnicotinate, with the CAS registry number 1721-26-2, is also known as 2-Methyl-nicotinic acid ethyl ester. It belongs to the product categories of Esters; Pyridines; Heterocyclic Compounds. Its EINECS registry number is 217-013-4. This chemical's molecular formula is C9H11NO2 and molecular weight is 165.19. What's more, its IUPAC name is called Ethyl 2-methylpyridine-3-carboxylate. It should be stored in a cool, dry and well-ventilated place.
Physical properties about Ethyl 2-methylnicotinate are: (1)ACD/LogP: 1.475; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.46; (4)ACD/LogD (pH 7.4): 1.48; (5)ACD/BCF (pH 5.5): 7.53; (6)ACD/BCF (pH 7.4): 7.78; (7)ACD/KOC (pH 5.5): 146.33; (8)ACD/KOC (pH 7.4): 151.09; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 39.19 Å2; (13)Index of Refraction: 1.506; (14)Molar Refractivity: 45.575 cm3; (15)Molar Volume: 153.332 cm3; (16)Polarizability: 18.067×10-24cm3; (17)Surface Tension: 39.214 dyne/cm; (18)Density: 1.077 g/cm3; (19)Flash Point: 86.031 °C; (20)Enthalpy of Vaporization: 47.145 kJ/mol; (21)Boiling Point: 234.704 °C at 760 mmHg; (22)Vapour Pressure: 0.0520 mmHg at 25°C.
Preparation of Ethyl 2-methylnicotinate: this chemical can be prepared by (Z)-3-amino-but-2-enoic acid ethyl ester with propynal. The yield is 85 %.
Uses of Ethyl 2-methylnicotinate: it is used to produce other chemicals. For example, it can react with (S)-2-amino-3-phenyl-propan-1-ol to get 2-methyl-3-(N-(S)-2-benzyl-1-hydroxyethyl)carbonylaminopyridine. The reaction temperature is 110 °C. The reaction time is 5 days. The yield is 42 %.
When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1cccnc1C
(2) InChI: InChI=1S/C9H11NO2/c1-3-12-9(11)8-5-4-6-10-7(8)2/h4-6H,3H2,1-2H3
(3) InChIKey: TZORNSWZUZDUCU-UHFFFAOYSA-N