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105356-57-8

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Basic Information
CAS No.: 105356-57-8
Name: 4-THIEN-2-YL-2,4-DIOXOBUTANOIC ACID
Article Data: 3
Molecular Structure:
Molecular Structure of 105356-57-8 (4-THIEN-2-YL-2,4-DIOXOBUTANOIC ACID)
Formula: C8H6O4S
Molecular Weight: 198.199
Synonyms: 2,4-Dioxo-4-thiophen-2-ylbutanoic acid;2,4-Dioxo-4-(2-thienyl)butanoic acid;
Density: 1.465 g/cm3
Boiling Point: 399.2 °C at 760 mmHg
Flash Point: 195.2 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:;
">  Xi:;
PSA: 99.68000
LogP: 0.97460
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Specification

The 2-Thiophenebutanoicacid, α,g-dioxo- is an organic compound with the formula C8H6O4S. The systematic name of this chemical is 2,4-Dioxo-4-thiophen-2-ylbutanoic acid. With the CAS registry number 105356-57-8, it is also named as 2,4-Dioxo-4-(2-thienyl)butanoic acid.  Besides, its molecular weight is 198.2.

The physical properties of 2-Thiophenebutanoicacid, α,g-dioxo- are: (1)ACD/LogP: -0.17; (2)ACD/LogD (pH 5.5): -3.42; (3)ACD/LogD (pH 7.4): -4.25; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 88.68 Å2; (12)Index of Refraction: 1.588; (13)Molar Refractivity: 45.52 cm3; (14)Molar Volume: 135.2 cm3; (15)Polarizability: 18.04×10-24 cm3; (16)Surface Tension: 63.7 dyne/cm; (17)Density: 1.465 g/cm3; (18)Flash Point: 195.2 °C; (19)Enthalpy of Vaporization: 68.53 kJ/mol; (20)Boiling Point: 399.2 °C at 760 mmHg; (21)Vapour Pressure: 4.34E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1sccc1)CC(=O)C(=O)O
(2)InChI: InChI=1/C8H6O4S/c9-5(4-6(10)8(11)12)7-2-1-3-13-7/h1-3H,4H2,(H,11,12)
(3)InChIKey: MWRKICQKTVHQBI-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C8H6O4S/c9-5(4-6(10)8(11)12)7-2-1-3-13-7/h1-3H,4H2,(H,11,12)
(5)Std. InChIKey: MWRKICQKTVHQBI-UHFFFAOYSA-N