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Basic Information
CAS No.: 5458-04-8
Name: ethylsulfanyl-(5-nitro-2-furyl)methanone
Molecular Structure:
Molecular Structure of 5458-04-8 (ethylsulfanyl-(5-nitro-2-furyl)methanone)
Formula: C7H7NO4S
Molecular Weight: 201.1998
Synonyms: 2-Furoicacid, 5-nitrothio-, S-ethyl ester (6CI,8CI);NSC 23781;
Density: 1.377 g/cm3
Boiling Point: 299.5 °C at 760 mmHg
Flash Point: 134.9 °C
PSA: 101.33000
LogP: 2.60430
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Specification

The 2-Furancarbothioicacid, 5-nitro-, S-ethyl ester, with the CAS registry number 5458-04-8, is also known as Ethylsulfanyl-(5-nitro-2-furyl)methanone. This chemical's molecular formula is C7H7NO4S and molecular weight is 201.1998. What's more, its IUPAC name is S-Ethyl 5-nitrofuran-2-carbothioate.

Physical properties about 2-Furancarbothioicacid, 5-nitro-, S-ethyl ester are: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 101.33 Å2; (7)Index of Refraction: 1.567; (8)Molar Refractivity: 47.75 cm3; (9)Molar Volume: 146 cm3; (10)Polarizability: 18.93×10-24 cm3; (11)Surface Tension: 52 dyne/cm; (12)Density: 1.377 g/cm3; (13)Flash Point: 134.9 °C; (14)Enthalpy of Vaporization: 53.95 kJ/mol; (15)Boiling Point: 299.5 °C at 760 mmHg; (16)Vapour Pressure: 0.00119 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1oc(C(=O)SCC)cc1
(2) InChI: InChI=1/C7H7NO4S/c1-2-13-7(9)5-3-4-6(12-5)8(10)11/h3-4H,2H2,1H3
(3) InChIKey: BIKPMVNWCZMWOB-UHFFFAOYAN