CAS No.18300-89-5,ethyl 2-cyano-3-phenyl-2-butenoate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	18300-89-5
Name:	ethyl 2-cyano-3-phenyl-2-butenoate
Article Data:	26

Formula:	C₁₃H₁₃NO₂
Molecular Weight:	215.252
Synonyms:	Cinnamicacid, a-cyano-b-methyl-, ethyl ester(6CI,7CI,8CI);Ethyl 2-cyano-3-phenylcrotonate;Ethyl 3-phenyl-2-cyano-2-butenoate;NSC 408236;Ethyl a-cyano-b-methylcinnamate;
Density:	1.095 g/cm³
Melting Point:	46-47℃
Boiling Point:	327.2 °C at 760 mmHg
Flash Point:	153.9 °C
Hazard Symbols:	Xn
Risk Codes:	20/21/22-36/37/38
Safety:	26-37/39
PSA:	50.09000
LogP:	2.54678

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Specification

This chemical is called Ethyl2-cyano-3-phenylcrotonate, and it can also be named as Crotonic acid, 2-cyano-3-phenyl-, ethyl ester. With the molecular formula of C₁₃H₁₃NO₂, its molecular weight is 215.25. The CAS registry number of this chemical is 18300-89-5. Additionally, its product categories are C12 to C63; Carbonyl Compounds; Esters.

Other characteristics of the Ethyl2-cyano-3-phenylcrotonate can be summarised as followings: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.91; (4)ACD/LogD (pH 7.4): 2.91; (5)ACD/BCF (pH 5.5): 96.15; (6)ACD/BCF (pH 7.4): 96.15; (7)ACD/KOC (pH 5.5): 914.15; (8)ACD/KOC (pH 7.4): 914.15; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 50.09 Å²; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 60.84 cm³; (15)Molar Volume: 196.4 cm³; (16)Polarizability: 24.12×10^-24cm³; (17)Surface Tension: 41.5 dyne/cm; (18)Density: 1.095 g/cm³; (19)Flash Point: 153.9 °C; (20)Enthalpy of Vaporization: 56.94 kJ/mol; (21)Boiling Point: 327.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000206 mmHg at 25 °C.

Production method of this chemical: The Ethyl2-cyano-3-phenylcrotonate could be obtained by the reactants of 1-phenyl-ethanone and cyanoacetic acid ethyl ester. This reaction needs the reagent of ammonium acetate, acetic acide, and the solvent of benzene. The yield is 70 %. In addition, this reaction should be taken for 15 hours. The other condition is heating.

Uses of this chemical: The Ethyl2-cyano-3-phenylcrotonate could react with 3-furan-2-yl-1-phenyl-propenone, and obtain the 5-benzoyl-4-furan-2-yl-6-oxo-2-phenyl-cyclohex-1-enecarbonitrile. This reaction needs the reagent of sodium hydride, ethanol, and the solvent of tetrahydrofuran. The yield is 37 %. In addition, this reaction should be taken for 1 hour at ambient temperature.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating / harmful to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: N#CC(=C(c1ccccc1)C)C(=O)OC
2.InChI: InChI=1/C13H13NO2/c1-3-16-13(15)12(9-14)10(2)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3
3.InChIKey: AJDOTEWSLNGINB-UHFFFAOYAW

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	56mg/kg (56mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#09334,