214671
3-Acetylcoumarin
96%
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About This Item
Empirical Formula (Hill Notation):
C11H8O3
CAS Number:
Molecular Weight:
188.18
NACRES:
NA.22
PubChem Substance ID:
UNSPSC Code:
12352100
EC Number:
223-541-6
MDL number:
Assay:
96%
Form:
solid
InChI key
CSPIFKKOBWYOEX-UHFFFAOYSA-N
InChI
1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3
SMILES string
CC(=O)C1=Cc2ccccc2OC1=O
assay
96%
form
solid
mp
119-122 °C (lit.)
functional group
ester, ketone
Quality Level
General description
FTIR and FT-Raman spectra of 3-acetylcoumarin has been reported. 3-Acetylcoumarin undergoes condensation with aryl aldehydes in chloroform in the presence of piperidine to yield coumarin derivatives containing 4-arylbut-3-en-2-one moiety.
Storage Class
11 - Combustible Solids
wgk
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
ppe
Eyeshields, Gloves, type N95 (US)
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V Arjunan et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 109, 79-89 (2013-03-19)
3-Acetylcoumarin (3AC) was synthesised by a Knoevenagel reaction. Conformational analysis using the B3LYP method was also carried out to determine the most stable conformation of the compound. FTIR and FT-Raman spectra of 3AC have been recorded in the range 4000-400
X L Huang et al.
Yao xue xue bao = Acta pharmaceutica Sinica, 31(6), 431-436 (1996-01-01)
Twenty-five 3-acetylcoumarin derivatives were synthesized among which twenty-two were not reported before. Antimutagenic activity screen in vitro has shown that some of these compounds have various activities. The structure and activity relationship for 5-, 7-, 8-substituents has been studied. Pharmacological
Rekha S Hunoor et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 77(4), 838-844 (2010-09-14)
Co(II), Ni(II), Cu(II) and Zn(II) complexes with a new heterocyclic Schiff base derived by the condensation of isonicotinoylhydrazide and 3-acetylcoumarin have been synthesized. ¹H, ¹³C and 2D HETCOR NMR analyses confirm the formation of title compound and existence of the
Puja Kapoor et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 83(1), 74-81 (2011-09-10)
The present work stems from our interest in the synthesis, characterization and biological evaluation of lanthanide(III) complexes of a class of coumarin based imines which have been prepared by the interaction of hydrated lanthanide(III) chloride with the sodium salts of
Anuradha Ramoji et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 68(3), 504-509 (2007-03-03)
Laser Raman (3500-50 cm(-1)) and IR (4000-400 cm(-1)) spectral measurements have been made on the laboratory prepared solid 3-acetylcoumarin. Molecular electronic energy, equilibrium geometrical structure and harmonic vibrational spectra have been computed at the RHF/6-31G(d,p) and B3LYP/6-31G(d,p) levels of theory.
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