Acetic acid,2-[(2-cyanoethyl)thio]-, ethyl ester supplier

Name
ethyl [(2-cyanoethyl)sulfanyl]acetate
EINECS
CAS No. 5331-38-4
Article Data7
CAS DataBase
Density 1.118 g/cm³
Solubility
Melting Point
Formula C₇H₁₁NO₂S
Boiling Point 287.2 °C at 760 mmHg
Molecular Weight 173.236
Flash Point 127.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Aceticacid, [(2-cyanoethyl)thio]-, ethyl ester (9CI);NSC 2281;[(2-Cyanoethyl)thio]acetic acid, ethyl ester;Ethyl[(2-cyanoethyl)sulfanyl]acetate;AC1L582U;AC1Q65D5;AR-1J0420;CID220053;Ethyl 2-(2-cyanoethylsulfanyl)acetate;
PSA
LogP

Acetic acid,2-[(2-cyanoethyl)thio]-, ethyl ester Specification

The Acetic acid,2-[(2-cyanoethyl)thio]-, ethyl ester with CAS registry number of 5331-38-4 is also known as Ethyl[(2-cyanoethyl)sulfanyl]acetate. The IUPAC name is Ethyl 2-(2-cyanoethylsulfanyl)acetate. In addition, the formula is C₇H₁₁NO₂S and the molecular weight is 173.23.

Physical properties about Acetic acid,2-[(2-cyanoethyl)thio]-, ethyl ester are: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 75.39Å²; (7)Index of Refraction: 1.481; (8)Molar Refractivity: 44.16 cm³; (9)Molar Volume: 154.9 cm³; (10)Polarizability: 17.5×10^-24cm³; (11)Surface Tension: 41.9 dyne/cm; (12)Density: 1.118 g/cm³; (13)Flash Point: 127.5 °C; (14)Enthalpy of Vaporization: 52.64 kJ/mol; (15)Boiling Point: 287.2 °C at 760 mmHg; (16)Vapour Pressure: 0.00252 mmHg at 25 °C.

Preparation of Acetic acid,2-[(2-cyanoethyl)thio]-, ethyl ester: it is prepared by reaction of acrylonitrile with mercaptoacetic acid ethyl ester. The reaction needs reagent sodium ethoxide at ambient temperature for 14 hours. The yield is about 90%.

Acetic acid,2-[(2-cyanoethyl)thio]-, ethyl ester is prepared by reaction of acrylonitrile with mercaptoacetic acid ethyl ester.

You can still convert the following datas into molecular structure:
1. SMILES: O=C(OCC)CSCCC#N
2. InChI: InChI=1/C7H11NO2S/c1-2-10-7(9)6-11-5-3-4-8/h2-3,5-6H2,1H3
3. InChIKey: HGDQWBAREHCJCE-UHFFFAOYAD
4. Std. InChI: InChI=1S/C7H11NO2S/c1-2-10-7(9)6-11-5-3-4-8/h2-3,5-6H2,1H3
5. Std. InChIKey: HGDQWBAREHCJCE-UHFFFAOYSA-N

Product Name

ethyl [(2-cyanoethyl)sulfanyl]acetate

Acetic acid,2-[(2-cyanoethyl)thio]-, ethyl ester Specification

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