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116170-84-4

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Basic Information
CAS No.: 116170-84-4
Name: ETHYL 4-CYANO-5-(METHYLTHIO)THIOPHENE-2-CARBOXYLATE
Article Data: 2
Molecular Structure:
Molecular Structure of 116170-84-4 (ETHYL 4-CYANO-5-(METHYLTHIO)THIOPHENE-2-CARBOXYLATE)
Formula: C9H9NO2S2
Molecular Weight: 227.308
Synonyms: Ethyl4-cyano-5-(methylthio)thiophene-2-carboxylate;Ethyl4-cyano-5-methylsulfanylthiophene-2-carboxylate;4-Cyano-5-(methylthio)thiophene-2-carboxylic acid ethyl ester;Ethyl 4-cyano-5-(methylthio)-2-thiophenecarboxylate;
Density: 1.31 g/cm3
Melting Point: 98-100 °C
Boiling Point: 370.2 °C at 760 mmHg
Flash Point: 177.7 °C
PSA: 103.63000
LogP: 2.51838
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Specification

The 2-Thiophenecarboxylicacid, 4-cyano-5-(methylthio)-, ethyl ester, with the CAS registry number 116170-84-4, is also known as Ethyl4-cyano-5-(methylthio)thiophene-2-carboxylate. This chemical's molecular formula is C9H9NO2S2 and molecular weight is 227.30. What's more, its systematic name is ethyl 4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate.

Physical properties of 2-Thiophenecarboxylicacid, 4-cyano-5-(methylthio)-, ethyl ester are: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 103.63 Å2; (7)Index of Refraction: 1.584; (8)Molar Refractivity: 57.84 cm3; (9)Molar Volume: 172.6 cm3; (10)Polarizability: 22.93×10-24 cm3; (11)Surface Tension: 56 dyne/cm; (12)Density: 1.31 g/cm3; (13)Flash Point: 177.7 °C; (14)Enthalpy of Vaporization: 61.7 kJ/mol; (15)Boiling Point: 370.2 °C at 760 mmHg; (16)Vapour Pressure: 1.13×10-5 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1cc(sc1SC)C(=O)OCC
(2)InChI: InChI=1/C9H9NO2S2/c1-3-12-8(11)7-4-6(5-10)9(13-2)14-7/h4H,3H2,1-2H3
(3)InChIKey: UOHGLSFLWKHJKB-UHFFFAOYAY