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21997-30-8

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Basic Information
CAS No.: 21997-30-8
Name: 1-ALLYL-2(1H)-PYRIDINONE
Article Data: 20
Molecular Structure:
Molecular Structure of 21997-30-8 (1-ALLYL-2(1H)-PYRIDINONE)
Formula: C8H9NO
Molecular Weight: 135.166
Synonyms: 2(1H)-Pyridinone,1-(2-propenyl)- (9CI);2(1H)-Pyridone, 1-allyl- (6CI,7CI,8CI);1-Allyl-1H-pyridin-2-one;1-Allyl-2-pyridone;
Density: 1.041 g/cm3
Boiling Point: 286 °C at 760 mmHg
Flash Point: 134.7 °C
PSA: 22.00000
LogP: 1.03430
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Specification

This chemical is called 2(1H)-Pyridinone,1-(2-propen-1-yl)-, and its IUPAC name is 1-prop-2-enylpyridin-2-one. With the molecular formula of C8H9NO, its molecular weight is 135.16. The CAS registry number of this chemical is 21997-30-8. Additionally, it's also named as 1-Allyl-2(1H)-pyridinone.

Other characteristics of the 2(1H)-Pyridinone,1-(2-propen-1-yl)- can be summarised as followings: (1)ACD/LogP: 0.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.6; (4)ACD/LogD (pH 7.4): 0.6; (5)ACD/BCF (pH 5.5): 1.68; (6)ACD/BCF (pH 7.4): 1.68; (7)ACD/KOC (pH 5.5): 50.37; (8)ACD/KOC (pH 7.4): 50.37; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 39.64 cm3; (15)Molar Volume: 129.7 cm3; (16)Polarizability: 15.71×10-24cm3; (17)Surface Tension: 35.4 dyne/cm; (18)Density: 1.041 g/cm3; (19)Flash Point: 134.7 °C; (20)Enthalpy of Vaporization: 52.5 kJ/mol; (21)Boiling Point: 286 °C at 760 mmHg; (22)Vapour Pressure: 0.00272 mmHg at 25°C.

Production method of this chemical: The 1H-pyridin-2-one could react with carbonic acid ethyl ester-allyl ester to obtain the 2(1H)-Pyridinone,1-(2-propen-1-yl)-. This reaction needs the reagents of Pd(acac)2, triphenylphosphine, and the solvent of tetrahydrofuran. The yield is 70 %. In addition, this reaction should be taken for 16 hours at ambient temperature.

The 1H-pyridin-2-one could react with carbonic acid ethyl ester-allyl ester to obtain the 2(1H)-Pyridinone,1-(2-propen-1-yl)-

Uses of this chemical: The 2-iodomethyloxazolino[3,2-a]pyridinium triiodide could be obtained by the 2(1H)-Pyridinone,1-(2-propen-1-yl)-. This reaction needs the reagent of I2, and the solvent of propan-2-ol. The yield is 94 %. In addition, this reaction should be taken for 2 hours.

The 2-iodomethyloxazolino[3,2-a]pyridinium triiodide could be obtained by the 2(1H)-Pyridinone,1-(2-propen-1-yl)-

You can still convert the following datas into molecular structure: 
1.SMILES: O=C1/C=C\C=C/N1C\C=C
2.InChI: InChI=1/C8H9NO/c1-2-6-9-7-4-3-5-8(9)10/h2-5,7H,1,6H2
3.InChIKey: QXLAXTADFRGVIS-UHFFFAOYAF