2-BROMO-4,5-DIMETHOXYBENZOIC ACID

The Benzoic acid, 2-bromo-4, 5-dimethoxy-, with the CAS registry number of 6286-46-0, is also known as 6-Bromoveratric acid and NSC10074. It belongs to the product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Aromatics Compounds; Aromatics. This chemical's molecular formula is C₉H₉BrO₄ and molecular weight is 261.07. What's more, its IUPAC name is 2-Bromo-4, 5-dimethoxybenzoic acid. In addition, it should be stored in dry, cool, airtight place at room temperature. And ensure there has good ventilation.

Physical properties about Benzoic acid, 2-bromo-4, 5-dimethoxy- are: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.21; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2.47; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 44.76 Å²; (12)Index of Refraction: 1.566; (13)Molar Refractivity: 54.23 cm³; (14)Molar Volume: 166.1 cm³; (15)Polarizability: 21.49×10^-24 cm³; (16)Surface Tension: 46.2 dyne/cm; (17)Density: 1.571 g/cm³; (18)Flash Point: 158 °C; (19)Enthalpy of Vaporization: 61.31 kJ/mol; (20)Boiling Point: 337.6 °C at 760 mmHg; (21)Melting Point: 188-190 °C(lit. ); (22)Vapour Pressure: 4.05E-05 mmHg at 25°C.

Preparation: this chemical is prepared by 2-Bromo-4, 5-dimethoxy-benzaldehyde at heating. The reaction needs reagent KMnO₄. Meanwhile, it needs solvents H₂O and acetone. The reaction time is 1 hours. The yield is about 74%.

Uses: it is used to produce other chemicals. For example, it can react with Chloromethyl-benzene to give 2-Bromo-4, 5-dimethoxy-benzoic acid benzyl ester. This reaction needs reagent K₂CO₃ and solvent Dimethylformamide. Other condition of this reaction is reaction time of 6 hours. The yield is about 85%.

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. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing. 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: O=C(O)c1cc(OC)c(OC)cc1Br
(2) InChI: InChI=1/C9H9BrO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,1-2H3,(H,11,12)
(3) InChIKey: HWFCHCRFQWEFMU-UHFFFAOYAV