438618
3-Cyano-4-methylcoumarin
97%
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About This Item
Empirical Formula (Hill Notation):
C11H7NO2
CAS Number:
Molecular Weight:
185.18
NACRES:
NA.22
PubChem Substance ID:
UNSPSC Code:
12352100
MDL number:
Assay:
97%
assay
97%
mp
192-195 °C (dec.) (lit.)
functional group
ester, nitrile
SMILES string
CC1=C(C#N)C(=O)Oc2ccccc12
InChI
1S/C11H7NO2/c1-7-8-4-2-3-5-10(8)14-11(13)9(7)6-12/h2-5H,1H3
InChI key
FFBLBFMTKGSSPY-UHFFFAOYSA-N
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
Storage Class
11 - Combustible Solids
wgk
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
ppe
dust mask type N95 (US), Eyeshields, Gloves
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