1-pyridin-3-ylethanone

CAS No. 350-03-8

Formula: C7H7NO
Basic Info

Formula
C7H7NO
Molecular Weight
121.137
Exact Mass
121.053
LogP
1.2842
PSA
29.96
Synonyms

3-Acetylpyridine

Methyl pyridin-3-yl ketone

3-Pyridyl methyl ketone

Ketone,methyl 3-pyridyl

Methyl 3-pyridyl ketone

3-Acetopyridine

Ethanone, 1-(3-pyridinyl)-

3-acetyl-pyridine

1-(Pyridin-3-yl)ethanone

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Properties
Appearance & Physical State
clear to pale yellow liquid
Density
1.102
Boiling Point
220ºC
Melting Point
41986ºC
Flash Point
104ºC
Refractive Index
1.5326-1.5346
Water Solubility
SOLUBLE IN HOT WATER
Storage Condition
Store in a tightly closed container. Store in a cool, dry area away from incompatible substances.
Safety Info
RTECS
OB5425000
Safety Statements
S26-S28-S37/39-S45
WGK Germany
3
Risk Statements
R25; R36/38
HS Code
29333999
RIDADR
UN 2810
Hazard Class
6.1
Packing Group
II
Caution Statement
P301 + P310
Hazard Codes
Hazard Declaration
Caution Statement
Spectrum
NMR Spectrum 1H NMR : 90 MHz in CDCl3
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IR Spectrum IR : liquid film
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Mass Spectrum Mass
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Analysis Methods
Kovats' RI, non-polar column, isothermal
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Column Shape
Capillary
Active Phase(℃)
OV-101
Retention index
1128.
Temperature Control
110.
Method
isothermal
Comments
50. m/0.3 mm/0.4 μm, He
Reference
Terenina, M.B.Zhuravieva, I.L.Golovnya, R.V.Peculiar features of sorption of positional isomers of formyl-, acetyl-, and aminopyridines in capillary gas-liquid chromatographyRuss. Chem. Bull. (Engl. Transl.)1997, 46, 1, 86-89.
Kovats' RI, polar column, isothermal
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Column Shape
Capillary
Active Phase(℃)
PEG-40M
Retention index
1833.
Temperature Control
150.
Method
isothermal
Comments
50. m/0.3 mm/0.4 μm, He
Reference
Terenina, M.B.Zhuravieva, I.L.Golovnya, R.V.Peculiar features of sorption of positional isomers of formyl-, acetyl-, and aminopyridines in capillary gas-liquid chromatographyRuss. Chem. Bull. (Engl. Transl.)1997, 46, 1, 86-89.
Van Den Dool and Kratz RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
DB-5
Retention index
1117.
Temperature Control
Method
temperature ramp
Comments
30. m/0.25 mm/1. μm, He, 2.5 K/min; T<sub>start</sub>: 50. C; T<sub>end</sub>: 200. C
Reference
Dallüge, J.van Stee, L.L.P.Xu, X.Williams, J.Beens, J.Vreuls, R.J.J.Brinkman, U.A.Th.Unravelling the composition of very complex samples by comprehensive gas chromatography coupled to time-of-flight mass spectrometry. Cigarette smokeJ. Chromatogr. A2002, 974, 1-2, 169-184.
Normal alkane RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
HP-5
Retention index
1109.1
Temperature Control
Method
temperature ramp
Comments
60. m/0.32 mm/0.25 μm, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min
Reference
Leffingwell, J.C.Alford, E.D.Volatile constituents of Perique tobaccoElectron. J. Environ. Agric. Food Chem.2005, 4, 2, 899-915.
Synthesis Route
Toxicity
ACUTE TOXICITY DATA
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Type of Test
LD50 - Lethal dose, 50 percent kill
Exposure Route
Oral
Species Observed
Rodent - rat
Dose/Duration
46 uL/kg
Toxic Effects
Behavioral--somnolence (general depressed activity)<br>Behavioral--convulsions or effect on seizure threshold<br>Musculoskeletal--other changes
Reference
Acute Toxicity Data. Journal of the American College of Toxicology, Part B. (Mary Ann Liebert, Inc., 1651 Third Ave., New York, NY 10128) V.1- 1990- Volume(issue)/page/year: 1,681,1992
ACUTE TOXICITY DATA
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Type of Test
LD50 - Lethal dose, 50 percent kill
Exposure Route
Intraperitoneal
Species Observed
Rodent - mouse
Dose/Duration
182 mg/kg
Toxic Effects
Details of toxic effects not reported other than lethal dose value--
Reference
Journal of Pharmaceutical Sciences. (American Pharmaceutical Assoc., 2215 Constitution Ave., NW, Washington, DC 20037) V.50- 1961- Volume(issue)/page/year: 64,528,1975
ACUTE TOXICITY DATA
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Type of Test
LD50 - Lethal dose, 50 percent kill
Exposure Route
Oral
Species Observed
Bird - quail
Dose/Duration
422 mg/kg
Toxic Effects
Details of toxic effects not reported other than lethal dose value--
Reference
Archives of Environmental Contamination and Toxicology. (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 070944) V.1- 1973- Volume(issue)/page/year: 12,355,1983

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