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About This Item
經驗公式（希爾表示法）:
C11H7NO2
CAS號碼:
分子量：:
185.18
MDL號碼:
分類程式碼代碼:
12352100
PubChem物質ID:
NACRES:
NA.22
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推薦產品
化驗
97%
mp
192-195 °C (dec.) (lit.)
官能基
ester
nitrile
SMILES 字串
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 密鑰
FFBLBFMTKGSSPY-UHFFFAOYSA-N
一般說明
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).[1] It has been reported to be formed during the Knoevenagel condensation of o-hydroxyacetophenone with ethyl cyanoacetate catalyzed by calcined Mg-Al hydrotalcite.[2] Synthesis of 3-cyano-4-methylcoumarin, via condensation of o-hydroxyacetophenone with ethyl cyanoacetate in the presence of sodium ethylate, has been reported.[3]
訊號詞
Warning
危險分類
Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral
儲存類別代碼
11 - Combustible Solids
水污染物質分類（WGK）
WGK 3
閃點（°F）
Not applicable
閃點（°C）
Not applicable
個人防護裝備
dust mask type N95 (US), Eyeshields, Gloves
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
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)
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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