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| | 3-BROMO-4-FLUORO-BENZOIC ACID METHYL ESTER Basic information |
| | 3-BROMO-4-FLUORO-BENZOIC ACID METHYL ESTER Chemical Properties |
| Melting point | 26-28 | | Boiling point | 245.3±20.0 °C(Predicted) | | density | 1.577±0.06 g/cm3(Predicted) | | storage temp. | Keep in dark place,Sealed in dry,Room Temperature | | form | powder to lump | | color | White to Orange to Green | | InChI | InChI=1S/C8H6BrFO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,1H3 | | InChIKey | JVORYGNKYAXATM-UHFFFAOYSA-N | | SMILES | C(OC)(=O)C1=CC=C(F)C(Br)=C1 |
| Hazard Codes | Xi,Xn | | Risk Statements | 22 | | Hazard Note | Irritant/Keep cold | | HS Code | 2916310090 |
| | 3-BROMO-4-FLUORO-BENZOIC ACID METHYL ESTER Usage And Synthesis |
| Chemical Properties | off-white powder | | Synthesis | a) Synthesis of methyl 3-bromo-4-fluorobenzoate
3-Bromo-4-fluorobenzoic acid (3.33 g, 15.2 mmol) was dissolved in methanol (30 mL) and acetyl chloride (4.3 mL, 60.8 mmol) was added slowly and dropwise under cooling in an ice bath. The reaction mixture was stirred at room temperature for 20 hours. After completion of the reaction, the reaction solution was concentrated under reduced pressure. The crude product was purified by silica gel column chromatography (eluent: hexane/ethyl acetate) to afford methyl 3-bromo-4-fluorobenzoate (3.2 g, 90% yield) as a colorless oil.1H-NMR (CDCl3) δ: 3.92 (3H, s), 7.18 (1H, dd, J = 8.0, 8.2 Hz), 7.99 (1H, ddd, J = 1.9, 4.9, 8.0 Hz), 7.99 (1H, ddd, J = 1.9, 4.9, 8.0 Hz). 4.9, 8.0 Hz), 8.27 (1H, dd, J = 1.9, 6.5 Hz). | | References | [1] European Journal of Medicinal Chemistry, 2007, vol. 42, # 11-12, p. 1334 - 1357
[2] Patent: US2010/280013, 2010, A1. Location in patent: Page/Page column 16
[3] Journal of Enzyme Inhibition and Medicinal Chemistry, 2012, vol. 27, # 5, p. 658 - 665,8
[4] Patent: WO2007/99171, 2007, A2. Location in patent: Page/Page column 55
[5] ACS Medicinal Chemistry Letters, 2013, vol. 4, # 3, p. 358 - 362 |
| | 3-BROMO-4-FLUORO-BENZOIC ACID METHYL ESTER Preparation Products And Raw materials |
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