3,5-DICHLOROBENZOIC ACID METHYL ESTER

The Benzoic acid,3,5-dichloro-, methyl ester, with the CAS registry number 2905-67-1, is also known as Methyl 3,5-dichlorobenzoate 98%. It belongs to the product categories of Aromatic Esters; Acids & Esters; Chlorine Compounds. This chemical's molecular formula is C₈H₆Cl₂O₂ and molecular weight is 205.038. Its systematic name is called methyl 3,5-dichlorobenzoate.

Physical properties of Benzoic acid,3,5-dichloro-, methyl ester: (1)ACD/LogP: 3.52; (2)ACD/LogD (pH 5.5): 3.52; (3)ACD/LogD (pH 7.4): 3.52; (4)ACD/BCF (pH 5.5): 278; (5)ACD/BCF (pH 7.4): 278; (6)ACD/KOC (pH 5.5): 1954.6; (7)ACD/KOC (pH 7.4): 1954.6; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.545; (11)Molar Refractivity: 47.81 cm³; (12)Molar Volume: 151.2 cm³; (13)Surface Tension: 41.5 dyne/cm; (14)Density: 1.355 g/cm³; (15)Flash Point: 118.1 °C; (16)Enthalpy of Vaporization: 51.17 kJ/mol; (17)Boiling Point: 273.4 °C at 760 mmHg; (18)Vapour Pressure: 0.00575 mmHg at 25°C.

Preparation: this chemical can be prepared by 3,5-dichloro-benzoic acid ethyl ester and trimethylsulfonium; hydroxide. This reaction is a kind of transesterification. It will need solvent ethyl acetate. The reaction time is 2 hours with reaction temperature of 20 °C. The yield is about 50%.

Uses of Benzoic acid,3,5-dichloro-, methyl ester: it can be used to produce 1-(3,5-dichloro-phenyl)-2,2,2-tris-methylsulfanyl-ethanone at temperature of -95 °C. This reaction will need reagent BuLi and solvent hexane, tetrahydrofuran. The yield is about 95%.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(C(=O)OC)cc(Cl)c1
(2)InChI: InChI=1/C8H6Cl2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3
(3)InChIKey: BTEVDFJXGLQUDS-UHFFFAOYAM