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| CAS No.: | 1122-54-9 |
|---|---|
| Name: | 4-Acetylpyridine |
| Molecular Structure: | |
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| Formula: | C7H7NO |
| Molecular Weight: | 122.147 |
| Synonyms: | Ethanone, 1-(4-pyridinyl)-;5-21-07-00400 (Beilstein Handbook Reference);Ketone, methyl 4-pyridyl;4-Acetyl Pyridine;Methyl 4-pyridyl ketone;Ethanone, 1- (4-pyridinyl)-;1-pyridin-4-ylethanone;4-Pyridyl methyl ketone;Pyridine, 4-acetyl-; |
| EINECS: | 214-350-9 |
| Density: | 1.095 g/cm3 |
| Melting Point: | 13-16 °C(lit.) |
| Boiling Point: | 212.8 °C at 760 mmHg |
| Flash Point: | 87 °C |
| Solubility: | Soluble in water |
| Appearance: | colorless to light yellow liquid. |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 36/37/38-36/38-22 |
| Safety: | 26-36-37/39 |
| PSA: | 29.96000 |
| LogP: | 1.28420 |
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Specification
The 4-Acetylpyridine, with the CAS registry number 1122-54-9, is also known as Methyl 4-pyridyl ketone. It belongs to the product categories of Acetylgroup; Pyridine; Heterocyclic Compounds; Chiral Chemicals. Its EINECS registry number is 214-350-9. This chemical's molecular formula is C7H7NO and molecular weight is 121.13658. Its IUPAC name is called 1-pyridin-4-ylethanone. This chemical's classification code is Mutation data. What's more, this chemical can be used in organic synthesis, pharmaceutical industry and rubber industry.
Physical properties of 4-Acetylpyridine: (1)ACD/LogP: 0.24; (2)ACD/LogD (pH 5.5): 0.23; (3)ACD/LogD (pH 7.4): 0.24; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 31.75; (7)ACD/KOC (pH 7.4): 32.12; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.513; (11)Molar Refractivity: 34.37 cm3; (12)Molar Volume: 114.1 cm3; (13)Surface Tension: 39.6 dyne/cm; (14)Density: 1.06 g/cm3; (15)Flash Point: 87 °C; (16)Enthalpy of Vaporization: 44.91 kJ/mol; (17)Boiling Point: 212.8 °C at 760 mmHg; (18)Vapour Pressure: 0.17 mmHg at 25°C.
Uses of 4-Acetylpyridine: it can be used to produce 4-(pyridin-4-yl-thioacetyl)-morpholine. This reaction is a kind of Willgerodt-Kindler reaction. It will need reagent sulfurs with reaction time of 4 min. The yield is about 90%.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)C1=CC=NC=C1
(2)InChI: InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3
(3)InChIKey: WMQUKDQWMMOHSA-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1400mg/kg (1400mg/kg) | Journal of Medicinal Chemistry. Vol. 14, Pg. 551, 1971. |