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2-Carbethoxy-3-(2-thienyl)propanoic acid

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Name

2-Carbethoxy-3-(2-thienyl)propanoic acid

EINECS 415-680-8
CAS No. 143468-96-6 Density 1.295 g/cm3
PSA 91.84000 LogP 1.55450
Solubility N/A Melting Point N/A
Formula C10H12O4S Boiling Point 361.9 °C at 760 mmHg
Molecular Weight 228.269 Flash Point 172.7 °C
Transport Information N/A Appearance N/A
Safety 24-26-37/39 Risk Codes 38-41-43
Molecular Structure Molecular Structure of 143468-96-6 (2-Carbethoxy-3-(2-thienyl)propanoic acid) Hazard Symbols IrritantXi
Synonyms

Propanedioicacid, (2-thienylmethyl)-, monoethyl ester (9CI);(2-Thienylmethyl)propanedioicacid monoethyl ester;2-(Ethoxycarbonyl)-3-(thien-2-yl)propanoic acid;Ethyl2-carboxy-3-(2-thienyl)propionate;

Article Data 1

2-Carbethoxy-3-(2-thienyl)propanoic acid Specification

The 2-Carbethoxy-3-(2-thienyl)propanoic acid is an organic compound with the formula C10H12O4S. The systematicC name of this chemical is 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid. With the CAS registry number 143468-96-6, it is also named as propanedioic acid, 2-(2-thienylmethyl)-, monoethyl ester.

Physical properties about 2-Carbethoxy-3-(2-thienyl)propanoic acid are: (1)ACD/LogP: 2.12; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 4; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 6; (9)Polar Surface Area: 91.84 Å2; (10)Index of Refraction: 1.548; (11)Molar Refractivity: 56.01 cm3; (12)Molar Volume: 176.2 cm3; (13)Polarizability: 22.2×10-24cm3; (14)Surface Tension: 50.6 dyne/cm; (15)Density: 1.295 g/cm3; (16)Flash Point: 172.7 °C; (17)Enthalpy of Vaporization: 64.13 kJ/mol; (18)Boiling Point: 361.9 °C at 760 mmHg; (19)Vapour Pressure: 7.16E-06 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It may cause sensitisation by skin contact. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to skin and risk of serious damage to eyes. When you are using it, wear suitable gloves and eye/face protection and avoid contact with skin.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C(Cc1cccs1)C(O)=O
(2)InChI: InChI=1/C10H12O4S/c1-2-14-10(13)8(9(11)12)6-7-4-3-5-15-7/h3-5,8H,2,6H2,1H3,(H,11,12)
(3)InChIKey: PMJNEQWWZRSFCE-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C10H12O4S/c1-2-14-10(13)8(9(11)12)6-7-4-3-5-15-7/h3-5,8H,2,6H2,1H3,(H,11,12)
(5)Std. InChIKey: PMJNEQWWZRSFCE-UHFFFAOYSA-N

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