214671
3-Acetylcoumarin
96%
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About This Item
Fórmula empírica (notación de Hill):
C11H8O3
Número de CAS:
Peso molecular:
188.18
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
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assay
96%
form
solid
mp
119-122 °C (lit.)
functional group
ester
SMILES string
CC(=O)C1=Cc2ccccc2OC1=O
InChI
1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3
InChI key
CSPIFKKOBWYOEX-UHFFFAOYSA-N
Categorías relacionadas
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_germany
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
ppe
Eyeshields, Gloves, type N95 (US)
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Abdullah Sulaiman Al-Ayed
Molecules (Basel, Switzerland), 16(12), 10292-10302 (2011-12-14)
A series of new coumarin derivatives 4 containing a 4-arylbut-3-en-2-one moiety were synthesized by condensation of 3-acetylcoumarin 1 with aryl aldehydes 2 in chloroform in the presence of piperidine. The interactions of 3-formyl-4-chlorocoumarin (3) with nitrogen-containg nucleophiles leading to the
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.
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
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
Jhi Biau Foo et al.
Biometals : an international journal on the role of metal ions in biology, biochemistry, and medicine, 31(4), 505-515 (2018-04-07)
Copper complexes have been widely studied for the anti-tumour application as cancer cells are reported to take up greater amounts of copper than normal cells. Preliminary study revealed that the newly synthesised copper complex [Cu(SBCM)2] displayed marked anti-proliferative towards triple-negative
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