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| CAS No.: | 39931-77-6 |
|---|---|
| Name: | ETHYL 3-PYRIDYLACETATE |
| Article Data: | 21 |
| Molecular Structure: | |
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| Formula: | C9H11NO2 |
| Molecular Weight: | 165.192 |
| Synonyms: | 2-(Pyridin-3-yl)aceticacid ethyl ester;Ethyl 2-(3-pyridoyl)acetate;Ethyl 2-(pyridin-3-yl)acetate;NSC76091;Pyridin-3-ylacetic acid ethyl ester; |
| EINECS: | 254-707-6 |
| Density: | 1.087 g/cm3 |
| Boiling Point: | 274.4 °C at 760 mmHg |
| Flash Point: | 105.6 °C |
| Appearance: | clear colorless to yellow liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 39.19000 |
| LogP: | 1.18720 |
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Specification
The 3-Pyridineacetic acid,ethyl ester, with its cas register number 39931-77-6, has its IUPAC name of ethyl 2-pyridin-3-ylacetate. And this is a kind of clear colorless liquid, and insoluble in water while soluble in ethanol, ether and other organic solvents. Besides, its product categories are including heterocyclic compounds. As for its usage, it is usually applied in the pharmaceutic intermediates, such as being the intermediate of fungicide pyrifenox.
The characteristics of this chemical are as following: (1)XLogP3: 0.6; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 3; (4)Rotatable Bond Count: 4; (5)Exact Mass: 165.078979; (6)MonoIsotopic Mass: 165.078979; (7)Topological Polar Surface Area: 39.2; (8)Heavy Atom Count: 12; (9)Complexity:148; (10)Covalently-Bonded Unit Count: 1.
The producing method of this chemical is below: 3-Pyridylacetic acid reacts with ethanol in presence of catalytic agent under refluxing to get 3-Pyridineacetic acid,ethyl ester; Or 3-acetylpyridine react to produce 3-acetylchloropyridine, and then react with absolute ethyl alcohol to obtain 3-Pyridineacetic acid,ethyl ester.
When you are dealing with this chemical, you should be very cautious. For a kind of irritant chemical, it is irritant to the skin and eyes, and it may cause inflammation to the skin or other mucous membranes. So you had better take the following instructions. Wear suitable protective clothing, gloves, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Additionally, you could obtain the molecular structure through converting the following datas:
(1)Canonical SMILES: CCOC(=O)CC1=CN=CC=C1
(2)InChI: InChI=1S/C9H11NO2/c1-2-12-9(11)6-8-4-3-5-10-7-8/h3-5,7H,2,6H2,1H3
(3)InChIKey: RPWXYCRIAGBAGY-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 178mg/kg (178mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00470, |