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

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