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13892-51-8

Basic Information
CAS No.: 13892-51-8
Name: 3-Oxo-2-(thiophene-2-carbonyl)-butyric acid ethyl ester
Molecular Structure:
Molecular Structure of 13892-51-8 (3-Oxo-2-(thiophene-2-carbonyl)-butyric acid ethyl ester)
Formula: C11H12O4S
Molecular Weight: 240.28
Synonyms: 2-Thiophenepropanoic acid, α-acetyl-β-oxo-, ethyl ester;
EINECS:
Density: 1.238 g/cm3
Melting Point:
Boiling Point: 346.6 °C at 760 mmHg
Flash Point: 163.4 °C
Solubility:
Appearance:
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22-36/37/38
Safety: 23-26-36/37/39
Transport Information:
PSA: 88.68000
LogP: 1.69910
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Specification

The 3-Oxo-2-(thiophene-2-carbonyl)-butyric acid ethyl ester, with the CAS registry number13892-51-8, is also known as 2-Thiophenepropanoic acid, α-acetyl-β-oxo-, ethyl ester. It belongs to the product categories of Thiophene & Benzothiophene. This chemical's molecular formula is C11H12O4S and molecular weight is 240.28. What's more, its systematic name is Ethyl 3-oxo-2-(thiophen-2-ylcarbonyl)butanoate.

Physical properties about 3-Oxo-2-(thiophene-2-carbonyl)-butyric acid ethyl ester are: (1)ACD/LogP: 3.58; (2 )# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.41; (4)ACD/LogD (pH 7.4): 2.04; (5)ACD/BCF (pH 5.5): 209.86; (6)ACD/BCF (pH 7.4): 8.89; (7)ACD/KOC (pH 5.5): 1430.67; (8)ACD/KOC (pH 7.4): 60.63; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 88.68 Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 59.59 cm3; (15)Molar Volume: 193.9 cm3; (16)Polarizability: 23.62×10-24 cm3; (17)Surface Tension: 44.7 dyne/cm; (18)Density: 1.238 g/cm3; (19)Flash Point: 163.4 °C; (20)Enthalpy of Vaporization: 59.08 kJ/mol; (21)Boiling Point: 346.6 °C at 760 mmHg; (22)Vapour Pressure: 5.69E-05 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it may cause damage to health. Meanwhile, it is harmful by inhalation, in contact with skin and if swallowed. In addition, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, do not breathe gas/fumes/vapour/spray.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1sccc1)C(C(=O)OCC)C(=O)C
(2) InChI: InChI=1/C11H12O4S/c1-3-15-11(14)9(7(2)12)10(13)8-5-4-6-16-8/h4-6,9H,3H2,1-2H3
(3) InChIKey: GURISBRCVITOPA-UHFFFAOYAZ