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39684-36-1

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Basic Information
CAS No.: 39684-36-1
Name: 3-THIENYLGLYOXYLIC ACID
Article Data: 8
Molecular Structure:
Molecular Structure of 39684-36-1 (3-THIENYLGLYOXYLIC ACID)
Formula: C6H4O3S
Molecular Weight: 156.16
Synonyms: 3-Thienylglyoxylicacid;
Density: 1.486 g/cm3
Boiling Point: 274.2 °C at 760 mmHg
Flash Point: 119.7 °C
PSA: 82.61000
LogP: 1.01540
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  • 3-Thiopheneaceticacid, α-oxo-

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Specification

The 3-Thiopheneaceticacid, α-oxo- is an organic compound with the formula C6H4O3S. The systematic name of this chemical is oxo(thiophen-3-yl)acetic acid. With the CAS registry number 39684-36-1, it is also named as α-Oxo-3-thiopheneacetic acid.

Physical properties about 3-Thiopheneaceticacid, α-oxo- are: (1)ACD/LogP: 0.37; (2)ACD/LogD (pH 5.5): -2.88; (3)ACD/LogD (pH 7.4): -3.37; (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: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 71.61 Å2; (12)Index of Refraction: 1.605; (13)Molar Refractivity: 36.22 cm3; (14)Molar Volume: 105 cm3; (15)Polarizability: 14.36×10-24cm3; (16)Surface Tension: 64.1 dyne/cm; (17)Density: 1.486 g/cm3; (18)Flash Point: 119.7 °C; (19)Enthalpy of Vaporization: 54.15 kJ/mol; (20)Boiling Point: 274.2 °C at 760 mmHg; (21)Vapour Pressure: 0.00265 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(=O)c1ccsc1
(2)InChI: InChI=1/C6H4O3S/c7-5(6(8)9)4-1-2-10-3-4/h1-3H,(H,8,9)
(3)InChIKey: SHOLYXBVJFTGSH-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C6H4O3S/c7-5(6(8)9)4-1-2-10-3-4/h1-3H,(H,8,9)
(5)Std. InChIKey: SHOLYXBVJFTGSH-UHFFFAOYSA-N