Name: ETHYL 2-CYANOACETOACETATE
SKU: 634-55-9

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Basic Information

Molecular Structure:
CAS No.:	634-55-9
Name:	ETHYL 2-CYANOACETOACETATE
Article Data:	20

Formula:	C₇H₉NO₃
Molecular Weight:	155.153
Synonyms:	Ethyl 2-cyano-3-oxobutanoate;Ethyl a-cyanoacetoacetate;Ethyl 2-cyanoacetoacetate,pract.;Ethyl 2-acetylcyanoacetate,pract.;
Density:	1.12 g/cm³
Boiling Point:	220.9 °C at 760 mmHg
Flash Point:	91.2 °C
Solubility:	Insoluble in water
Appearance:	Liquid
Risk Codes:	20/21/22
Safety:	26-36/37/39
Transport Information:	UN 3276
PSA:	67.16000
LogP:	0.27828

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Specification

The Butanoic acid,2-cyano-3-oxo-,ethyl ester, with the CAS registry number of 634-55-9, is also known as Ethyl a-cyanoacetoacetate. The molecular formula of this chemical is C₇H₉NO₃ and its molecular weight is 155.15. What's more, its IUPAC name is Ethyl 2-cyano-3-oxobutanoate. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be kept away from oxidant.

Physical properties about Butanoic acid,2-cyano-3-oxo-,ethyl ester are: (1)ACD/LogP: 1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.13; (4)ACD/LogD (pH 7.4): -1.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.28; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 67.16 Å²; (13)Index of Refraction: 1.435; (14)Molar Refractivity: 36.15 cm³; (15)Molar Volume: 138.4 cm³; (16)Polarizability: 14.33×10^-24 cm³; (17)Surface Tension: 39 dyne/cm; (18)Density: 1.12 g/cm³; (19)Flash Point: 91.2 °C; (20)Enthalpy of Vaporization: 45.73 kJ/mol; (21)Boiling Point: 220.9 °C at 760 mmHg; (22)Vapour Pressure: 0.11 mmHg at 25 °C.

Preparation of Butanoic acid,2-cyano-3-oxo-,ethyl ester: this chemical is prepared by 5-Methyl-isoxazole-4-carboxylic acid ethyl ester at ambient temperature. The reaction needs reagent NaOEt. Meanwhile, it needs solvents Ethanol and Diethyl ether. The reaction time is 12 hours. The yield is about 97 %.

The Butanoic acid,2-cyano-3-oxo-,ethyl ester can be obtained by 5-Methyl-isoxazole-4-carboxylic acid ethyl ester.

Uses of Butanoic acid,2-cyano-3-oxo-,ethyl ester: it is used to produce other chemicals. For example, it is used to produce Ethyl 3-chloro-2-cyanobut-2-enoate by heating. This reaction needs reagent PCl₅ and solvent Benzene. The reaction time is 3 hours. The yield is about 62 %.

Butanoic acid,2-cyano-3-oxo-,ethyl ester can be used to produce Ethyl 3-chloro-2-cyanobut-2-enoate.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C(C#N)C(=O)OCC)C
(2) InChI: InChI=1/C7H9NO3/c1-3-11-7(10)6(4-8)5(2)9/h6H,3H2,1-2H3
(3) InChIKey: NWOKVFOTWMZMHL-UHFFFAOYAW