Benzo[b]thiophene-2-propanoicacid, β-oxo-, ethyl ester supplier

Name
Ethyl 3-(Benzo[B]Thiophen-2-Yl)-3-Oxo-Propanoate
EINECS
CAS No. 55473-29-5
Article Data3
CAS DataBase
Density 1.256 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₂O₃S
Boiling Point 370 °C at 760 mmHg
Molecular Weight 248.302
Flash Point 177.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Ethylbenzothienyl acetate;Ethyl 3-(1-benzothiophen-2-yl)-3-oxopropanoate;Ethyl 3-(benzo[b]thiophen-2-yl)-3-oxopropanoate;
PSA 71.61000
LogP 3.03720

Benzo[b]thiophene-2-propanoicacid, β-oxo-, ethyl ester Specification

The Benzo[b]thiophene-2-propanoicacid, β-oxo-, ethyl ester, with the CAS registry number 55473-29-5, is also known as Ethylbenzothienyl acetate. This chemical's molecular formula is C₁₃H₁₂O₃S and molecular weight is 248.30. What's more, its systematic name is Ethyl 3-(1-benzothiophen-2-yl)-3-oxopropanoate.

Physical properties of Benzo[b]thiophene-2-propanoicacid, β-oxo-, ethyl ester are: (1)ACD/LogP: 4.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.03; (4)ACD/LogD (pH 7.4): 4.03; (5)ACD/BCF (pH 5.5): 683; (6)ACD/BCF (pH 7.4): 678.93; (7)ACD/KOC (pH 5.5): 3719.37; (8)ACD/KOC (pH 7.4): 3697.24; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 71.61 Å²; (13)Index of Refraction: 1.606; (14)Molar Refractivity: 68.18 cm³; (15)Molar Volume: 197.5 cm³; (16)Polarizability: 27.02×10^-24cm³; (17)Surface Tension: 49.3 dyne/cm; (18)Density: 1.256 g/cm³; (19)Flash Point: 177.6 °C; (20)Enthalpy of Vaporization: 61.69 kJ/mol; (21)Boiling Point: 370 °C at 760 mmHg; (22)Vapour Pressure: 1.14E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)CC(=O)c1cc2ccccc2s1
(2)InChI: InChI=1S/C13H12O3S/c1-2-16-13(15)8-10(14)12-7-9-5-3-4-6-11(9)17-12/h3-7H,2,8H2,1H3
(3)InChIKey: MTBGJAYSPIUVCY-UHFFFAOYSA-N

Product Name

Ethyl 3-(Benzo[B]Thiophen-2-Yl)-3-Oxo-Propanoate

Benzo[b]thiophene-2-propanoicacid, β-oxo-, ethyl ester Specification

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