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4-Acetylpyridine

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Name

4-Acetylpyridine

EINECS 214-350-9
CAS No. 1122-54-9 Density 1.095 g/cm3
PSA 29.96000 LogP 1.28420
Solubility Soluble in water Melting Point 13-16 °C(lit.)
Formula C7H7NO Boiling Point 212.8 °C at 760 mmHg
Molecular Weight 122.147 Flash Point 87 °C
Transport Information N/A Appearance colorless to light yellow liquid.
Safety 26-36-37/39 Risk Codes 36/37/38-36/38-22
Molecular Structure Molecular Structure of 1122-54-9 (4-Acetylpyridine) Hazard Symbols IrritantXi,HarmfulXn
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-;

Article Data 118

4-Acetylpyridine Consensus Reports

Reported in EPA TSCA Inventory.

4-Acetylpyridine Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

4-Acetylpyridine 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%.

4-Acetylpyridine can be used to produce 4-(pyridin-4-yl-thioacetyl)-morpholine

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.

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