METHYL 3,4-DICHLOROBENZOATE

The Benzoic acid,3,4-dichloro-, methyl ester, with the CAS registry number 2905-68-2, has the systematic name and IUPAC name of methyl 3,4-dichlorobenzoate. It belongs to the product category of Aromatic Esters. And the molecular formula of the chemical is C₈H₆Cl₂O₂.

The characteristics of Benzoic acid,3,4-dichloro-, methyl ester are as followings: (1)ACD/LogP: 3.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.29; (4)ACD/LogD (pH 7.4): 3.29; (5)ACD/BCF (pH 5.5): 186.68; (6)ACD/BCF (pH 7.4): 186.68; (7)ACD/KOC (pH 5.5): 1469.82; (8)ACD/KOC (pH 7.4): 1469.82; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 47.81 cm³; (15)Molar Volume: 151.2 cm³; (16)Polarizability: 18.95×10^-24cm³; (17)Surface Tension: 41.5 dyne/cm; (18)Density: 1.355 g/cm³; (19)Flash Point: 112.6 °C; (20)Enthalpy of Vaporization: 50.19 kJ/mol; (21)Boiling Point: 264 °C at 760 mmHg; (22)Vapour Pressure: 0.00995 mmHg at 25°C. 

Preparation of Benzoic acid,3,4-dichloro-, methyl ester: This chemical can be prepared by trichloroacetic acid methyl ester and 3,4-dichloro-benzoic acid. The reaction will need reagent K₂CO₃ and 18-crown-6. The reaction time is 2 hours with temperature of 90-150°C, and the yield is about 90%. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ccc(C(=O)OC)cc1Cl
(2)InChI: InChI=1/C8H6Cl2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3
(3)InChIKey: WICGATIORFSOJL-UHFFFAOYAQ