3-BROMO-5-CHLORO-2,6-DIMETHOXYBENZOIC ACID

The 3-Bromo-5-chloro-2, 6-dimethoxy-benzoate, with the CAS registry number 73219-92-8, is also known as ZINC 00093133. This chemical's molecular formula is C₉H₇BrClO₄ and molecular weight is 294.507. What's more, its IUPAC name is 3-Bromo-5-chloro-2, 6-dimethoxybenzoate. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be kept away from oxidant.

Physical properties about 3-Bromo-5-chloro-2, 6-dimethoxy-benzoate are: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 55.76 Å²; (7)Flash Point: 183.4 °C; (8)Enthalpy of Vaporization: 66.22 kJ/mol; (9)Boiling Point: 379.7 °C at 760 mmHg; (10)Vapour Pressure: 1.92E-06 mmHg at 25 °C.

Preparation of 3-Bromo-5-chloro-2, 6-dimethoxy-benzoate: this chemical is prepared by 3-Bromo-2, 6-dimethoxybenzoic acid. The reaction needs reagent SO₂Cl₂ and solvent CHCl₃. This reaction needs two steps, the reaction conditions are 1.) R.T., 12 h, 2.) reflux, 45 min. The yield is about 80 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cc(Cl)c(OC)c(c1OC)C([O-])=O
(2) InChI: InChI=1/C9H8BrClO4/c1-14-7-4(10)3-5(11)8(15-2)6(7)9(12)13/h3H,1-2H3,(H,12,13)/p-1
(3) InChIKey: VOIBMJIPLSKRQL-REWHXWOFAQ