Name: 3-OXO-3-THIOPHEN-2-YL-PROPIONIC ACID METHYL ESTER
SKU: 134568-16-4

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Basic Information

Molecular Structure:
CAS No.:	134568-16-4
Name:	3-OXO-3-THIOPHEN-2-YL-PROPIONIC ACID METHYL ESTER
Article Data:	27

Formula:	C₈H₈O₃S
Molecular Weight:	184.216
Synonyms:	Methyl3-oxo-3-(2-thienyl)propanoate;methyl 3-oxo-3-thiophen-2-ylpropanoate;2-Thiophenepropanoic acid, β-oxo-, methyl ester;Methyl 3-oxo-3-(2-thienyl)propanoate;2-Thiophenepropanoic acid, β-oxo-, methyl ester;
Density:	1.253 g/cm³
Boiling Point:	275.8 °C at 760 mmHg
Flash Point:	120.6 °C
PSA:	71.61000
LogP:	1.49390

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Specification

The 2-Thiophenepropanoicacid, b-oxo-, methyl ester, with the CAS registry number 134568-16-4, has the systematic name of methyl 3-oxo-3-thiophen-2-ylpropanoate. And the molecular formula of this chemical is C₈H₈O₃S. It is a kind of organics, and should be stored in the dry and cool environment.

The physical properties of 2-Thiophenepropanoicacid, b-oxo-, methyl ester are as following: (1)ACD/LogP: 0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.93; (4)ACD/LogD (pH 7.4): 0.93; (5)ACD/BCF (pH 5.5): 2.98; (6)ACD/BCF (pH 7.4): 2.97; (7)ACD/KOC (pH 5.5): 76.09; (8)ACD/KOC (pH 7.4): 75.77; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 71.61 Å²; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 45.7 cm³; (15)Molar Volume: 146.9 cm³; (16)Polarizability: 18.11×10^-24cm³; (17)Surface Tension: 44.6 dyne/cm; (18)Density: 1.253 g/cm³; (19)Flash Point: 120.6 °C; (20)Enthalpy of Vaporization: 51.43 kJ/mol; (21)Boiling Point: 275.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00497 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1sccc1)CC(=O)OC
(2)InChI: InChI=1/C8H8O3S/c1-11-8(10)5-6(9)7-3-2-4-12-7/h2-4H,5H2,1H3
(3)InChIKey: DNCOUBWXEBETIP-UHFFFAOYAA