438618
3-氰基-4-甲基香豆素
97%
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关于此项目
经验公式（希尔记法）:
C11H7NO2
化学文摘社编号:
分子量:
185.18
NACRES:
NA.22
PubChem Substance ID:
UNSPSC Code:
12352100
MDL number:
产品名称
3-氰基-4-甲基香豆素, 97%
InChI
1S/C11H7NO2/c1-7-8-4-2-3-5-10(8)14-11(13)9(7)6-12/h2-5H,1H3
SMILES string
CC1=C(C#N)C(=O)Oc2ccccc12
InChI key
FFBLBFMTKGSSPY-UHFFFAOYSA-N
assay
97%
mp
192-195 °C (dec.) (lit.)
functional group
ester
nitrile
General description
3-Cyano-4-methylcoumarin is a 3-substituted 4-methylcoumarin derivative. Its structural properties, vibrational frequencies and electronic spectra has been studied by density functional theory (DFT). It has been reported to be formed during the Knoevenagel condensation of o-hydroxyacetophenone with ethyl cyanoacetate catalyzed by calcined Mg-Al hydrotalcite. Synthesis of 3-cyano-4-methylcoumarin, via condensation of o-hydroxyacetophenone with ethyl cyanoacetate in the presence of sodium ethylate, has been reported.
signalword
Warning
hcodes
Hazard Classifications
Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral
存储类别
11 - Combustible Solids
wgk
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
ppe
dust mask type N95 (US), Eyeshields, Gloves
One-pot synthesis of coumarins. Catalysis by the solid base, calcined Mg-Al hydrotalcite.
Ramani A, et al.
Green Chemistry, 1(3), 163-165 (1999)
N Udaya Sri et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 97, 728-736 (2012-08-16)
The vibrational and electronic spectra of 3-cyano-4-methylcoumarin (3C4MC) are reported and discussed. In this work the structural properties, vibrational frequencies and electronic spectra of 3C4MC have been investigated extensively using density functional theory (DFT) employing B3LYP exchange correlation with the
The Synthesis of Some 3-Substituted-4-methylcoumarins1.
Schroeder CH and Link KP.
Journal of the American Chemical Society, 75(8), 1886-1888 (1953)
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