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1122-54-9

Basic Information
CAS No.: 1122-54-9
Name: 4-Acetylpyridine
Article Data: 118
Cas Database
Molecular Structure:
Molecular Structure of 1122-54-9 (4-Acetylpyridine)
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: IrritantXi,HarmfulXn
Risk Codes: 36/37/38-36/38-22
Safety: 26-36-37/39
Transport Information: N/A
PSA: 29.96000
LogP: 1.28420
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Reported in EPA TSCA Inventory.

Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

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.