METHYL 2,5-DICHLOROBENZOATE

The CAS register number of Methyl 2,5-dichlorobenzoate is 2905-69-3. It also can be called as Benzoic acid,2,5-dichloro-, methyl ester and the IUPAC name about this chemical is methyl 2,5-dichlorobenzoate. The molecular formula about this chemical is C₈H₆Cl₂O₂ and molecular weight is 205.04. It belongs to the following product categories which include Aromatic Esters; Benzoic acid; Acids & Esters; Chlorine Compounds; C8 to C9; Carbonyl Compounds; Esters and so on. If you want to use this chemical, please avoid contact with skin and eyes. When you are using it, please do not breathe vapour.

Physical properties about Methyl 2,5-dichlorobenzoate are: (1)ACD/LogP: 3.06; (2)ACD/LogD (pH 5.5): 3.06; (3)ACD/LogD (pH 7.4): 3.06; (4)ACD/BCF (pH 5.5): 125.41; (5)ACD/BCF (pH 7.4): 125.41; (6)ACD/KOC (pH 5.5): 1105.59; (7)ACD/KOC (pH 7.4): 1105.59; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 26.3Ų; (11)Index of Refraction: 1.545; (12)Molar Refractivity: 47.81 cm³; (13)Molar Volume: 151.2 cm³; (14)Polarizability: 18.95x10^-24cm³; (15)Surface Tension: 41.5 dyne/cm; (16)Enthalpy of Vaporization: 50.31 kJ/mol; (17)Boiling Point: 265.2 °C at 760 mmHg; (18)Vapour Pressure: 0.0093 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,5-dichloro-benzoic acid ethyl ester and trimethylsulfonium; hydroxide. This reaction is a kind of Bromination. It will need solvent ethyl acetate. The reaction time is 2 hour(s) with reaction temperature of 20 °C. The yield is about 56%.

Uses of Methyl 2,5-dichlorobenzoate: it can be used to produce tetrathioorthocarbonic acid tetramethyl ester and 1-(2,5-dichloro-phenyl)-2,2-bis-methylsulfanyl-ethanone with tris-methylsulfanyl-methane at temperature of -78 °C. This reaction will need reagent BuLi and solvent tetrahydrofuran, hexane with reaction time of 30 min. The yield is about 100%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1cc(Cl)ccc1Cl
(2)InChI: InChI=1/C8H6Cl2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3
(3)InChIKey: SPJQBGGHUDNAIC-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C8H6Cl2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3
(5)Std. InChIKey: SPJQBGGHUDNAIC-UHFFFAOYSA-N