2H-1-Benzopyran-3-carbonitrile,7-ethoxy-2-oxo- (117620-77-6)

The 7-Ethoxycoumarin-3-carbonitrile ,its cas register number is 117620-77-6.It also can be called as 2H-1-Benzopyran-3-carbonitrile, 7-ethoxy-2-oxo-  and the IUPAC name about this chemicals is 7-Ethoxy-2-oxochromene-3-carbonitrile .It belongs to the following product categories, such as Ethoxy, Coumarins, Detection and Quantitation, Reagents, Multi-Drug Resistance and Drug Metabolism, Drug and Xenobiotic Metabolism, Substrates, Inducers, Inhibitors and so on.Following are raw materials about this chemical are Sodium hydroxide-->Hydrochloric acid-->Methanol-->Chloroform-->Sodium bicarbonate-->Malononitrile-->4-Ethoxyphenol .

Following are the chemical properties about 7-Ethoxycoumarin-3-carbonitrile :(1)#H bond acceptors: 4 ; (2)#H bond donors: 0 ; (3)#Freely Rotating Bonds: 2 ; (4)Polar Surface Area: 59.32Ų ; (5)Index of Refraction: 1.587 ; (6)Molar Refractivity: 55.7 cm³ ; (7)Molar Volume: 165.5 cm³ ; (8)Polarizability: 22.08x10^-24cm³ ; (9)Surface Tension: 54.5 dyne/cm ; (10)Enthalpy of Vaporization: 64.71 kJ/mol ; (11)Vapour Pressure: 1.67E-06 mmHg at 25°C

The 7-Ethoxycoumarin-3-carbonitrile is a dangerous yellow to orange chemical, because it is harmful by inhalation, in contact with skin and if swallowed and it irritating to eyes, respiratory system and skin. In the using process, you need to wear suitable protective clothing and in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Except these safety informations, there are also exist other data like WGK Germany about it is 3.

This chemicals can be described computed from structure:
(1)Canonical SMILES: CCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N
(2)InChI: InChI=1S/C12H9NO3/c1-2-15-10-4-3-8-5-9(7-13)12(14)16-11(8)6-10/h3-6H,2H2,1H3 
(3)InChIKey: YAFGHMIAFYQSCF-UHFFFAOYSA-N