| Identification | More | [Name]
3-CYANO-4-METHYLCOUMARIN | [CAS]
24526-69-0 | [Synonyms]
3-CYANO-4-METHYLCOUMARIN
3-CYANO-4-METHYLCOUMARIN 97%
4-methyl-2-oxochromene-3-carbonitrile
4-METHYL-2-OXO-2H-CHROMENE-3-CARBONITRILE
2H-1-Benzopyran-3-carbonitrile, 4-methyl-2-oxo-
JRH-01501, 4-Methyl-2-oxo-2H-chromene-3-carbonitrile, 97% | [Molecular Formula]
C11H7NO2 | [MDL Number]
MFCD00486386 | [Molecular Weight]
185.18 | [MOL File]
24526-69-0.mol |
| Chemical Properties | Back Directory | [Melting point ]
192-195 °C (dec.) (lit.) | [Boiling point ]
352.2±21.0 °C(Predicted) | [density ]
1.29±0.1 g/cm3(Predicted) | [storage temp. ]
2-8°C | [solubility ]
DMSO (Slightly, Heated), Methanol (Slightly) | [form ]
Solid | [color ]
White to Off-White | [InChI]
1S/C11H7NO2/c1-7-8-4-2-3-5-10(8)14-11(13)9(7)6-12/h2-5H,1H3 | [InChIKey]
FFBLBFMTKGSSPY-UHFFFAOYSA-N | [SMILES]
CC1=C(C#N)C(=O)Oc2ccccc12 | [CAS DataBase Reference]
24526-69-0(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xn | [Risk Statements ]
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing . | [WGK Germany ]
3
| [HS Code ]
2932209090 | [Storage Class]
11 - Combustible Solids | [Hazard Classifications]
Acute Tox. 4 Dermal
Acute Tox. 4 Inhalation
Acute Tox. 4 Oral |
| Hazard Information | Back Directory | [Uses]
4-Methyl-2-oxo-2H-chromene-3-carbonitrile is a useful reactant for various organic reaction and synthesis of organic compounds. | [Synthesis Reference(s)]
Journal of the American Chemical Society, 75, p. 1886, 1953 DOI: 10.1021/ja01104a032 | [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. |
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Sigma-Aldrich
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