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CAS No.: | 718-71-8 |
---|---|
Name: | Ethylphenylcyano-acetic acid ethyl ester |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C13H15NO2 |
Molecular Weight: | 217.268 |
Synonyms: | Butyricacid, 2-cyano-2-phenyl-, ethyl ester (6CI,7CI,8CI);Ethylcyanoethylphenylacetate;NSC 69121;Ethyl-2-phenyl-2-cyanobutylate;Ethyl 2-cyano-2-phenylbutanoate; |
EINECS: | 1312995-182-4 |
Density: | 1.072 g/cm3 |
Boiling Point: | 326.6 °C at 760 mmHg |
Flash Point: | 153.6 °C |
Appearance: | yellowish oil |
PSA: | 50.09000 |
LogP: | 2.42108 |
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The Benzeneacetic acid, α-cyano-a-ethyl-, ethyl ester, with the CAS registry number 718-71-8, is also known as Ethylphenylcyano-acetic acid ethyl ester. It belongs to the product categories of Aromatics Compounds; Aromatics. This chemical's molecular formula is C13H15NO2 and formula weight is 217.26. What's more, its IUPAC name is ethyl 2-cyano-2-phenylbutanoate.
Physical properties of Benzeneacetic acid, α-cyano-a-ethyl-, ethyl ester are: (1)ACD/LogP: 3.05 ; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 50.09 Å2; (7)Index of Refraction: 1.506; (8)Molar Refractivity: 60.22 cm3; (9)Molar Volume: 202.5 cm3; (10)Surface Tension: 39.5 dyne/cm; (11)Density: 1.072 g/cm3; (12)Flash Point: 153.6 °C; (13)Enthalpy of Vaporization: 56.88 kJ/mol; (14)Boiling Point: 326.6 °C at 760 mmHg; (15)Vapour Pressure: 0.000214 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC(C#N)(C1=CC=CC=C1)C(=O)OCC
(2)InChI: InChI=1S/C13H15NO2/c1-3-13(10-14,12(15)16-4-2)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3
(3)InChIKey: VCJAUIYSQAXNGB-UHFFFAOYSA-N