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Basic Information
CAS No.: 73219-92-8
Name: 3-BROMO-5-CHLORO-2,6-DIMETHOXYBENZOIC ACID
Article Data: 2
Molecular Structure:
Molecular Structure of 73219-92-8 (3-BROMO-5-CHLORO-2,6-DIMETHOXYBENZOIC ACID)
Formula: C9H7BrClO4
Molecular Weight: 294.507
Synonyms: ZINC 00093133;
Density: 1.659±0.06 g/cm3(Predicted)
Melting Point: 95-97°C
Boiling Point: 379.7 °C at 760 mmHg
Flash Point: 183.4 °C
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 55.76000
LogP: 2.81790
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Specification

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 %.

The 3-Bromo-5-chloro-2, 6-dimethoxy-benzoate can be obtained by 3-Bromo-2, 6-dimethoxybenzoic acid.

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