2-(CHLOROMETHYL)ACRYLIC ACID ETHYL ESTER

The 2-Propenoic acid,2-(chloromethyl)-, ethyl ester is an organic compound with the formula C₆H₉ClO₂. The systematic name of this chemical is ethyl 2-(chloromethyl)prop-2-enoate. With the CAS registry number 17435-77-7, it is also named as Ethyl 2-(chloromethyl)acrylate.

Physical properties about 2-Propenoic acid,2-(chloromethyl)-, ethyl ester are: (1)ACD/LogP: 1.74; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 22; (5)ACD/BCF (pH 7.4): 22; (6)ACD/KOC (pH 5.5): 318; (7)ACD/KOC (pH 7.4): 318; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 26.3 Å²; (11)Index of Refraction: 1.438; (12)Molar Refractivity: 36.038 cm³; (13)Molar Volume: 137.338 cm³; (14)Polarizability: 14.287×10^-24cm³; (15)Surface Tension: 29.189 dyne/cm; (16)Density: 1.082 g/cm³; (17)Flash Point: 67.127 °C; (18)Enthalpy of Vaporization: 41.077 kJ/mol; (19)Boiling Point: 174.432 °C at 760 mmHg; (20)Vapour Pressure: 1.206 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-hydroxymethyl-acrylic acid ethyl ester. This reaction is a kind of Chlorination. It will need reagent SOCl₂.

Uses of 2-Propenoic acid,2-(chloromethyl)-, ethyl ester: it can be used to produce Ethyl a-bromo-b-chloro-b'-pentafluorosulfanylisobutyrate at temperature of 20 °C. This reaction is a kind of Addition. It will need reagent SF₅Br and solvent acetic acid with reaction time of 3 weeks. The yield is about 68%.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCC(=C)C(=O)OCC
(2)InChI: InChI=1/C6H9ClO2/c1-3-9-6(8)5(2)4-7/h2-4H2,1H3
(3)InChIKey: KPXRGIVPSXFJEX-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C6H9ClO2/c1-3-9-6(8)5(2)4-7/h2-4H2,1H3
(5)Std. InChIKey: KPXRGIVPSXFJEX-UHFFFAOYSA-N