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| | 6-Bromo-benzoxazolinone Basic information |
| Product Name: | 6-Bromo-benzoxazolinone | | Synonyms: | 6-bromo-3H-1,3-benzoxazol-2-one;6-Bromo-benzoxazoli-2(3H)-one;6-BROMO-2(3H)-BENZOXAZOLONE;6-BROMOBENZOXAZOLINE;6-Bromo-2-benzoxazolinone;6-Bromobenzoxazol-2(3H)-one;6-Bromo-2,3-dihydro-2-oxo-1,3-benzoxazole;6-Bromo-2-benzoxazolone | | CAS: | 19932-85-5 | | MF: | C7H4BrNO2 | | MW: | 214.02 | | EINECS: | | | Product Categories: | | | Mol File: | 19932-85-5.mol |  |
| | 6-Bromo-benzoxazolinone Chemical Properties |
| Melting point | 192-196 °C | | Boiling point | -2.6°C (rough estimate) | | density | 1.809 | | refractive index | 1.6120 (estimate) | | storage temp. | Sealed in dry,Room Temperature | | solubility | soluble in Methanol | | form | powder to crystal | | pka | 8.34±0.70(Predicted) | | color | White to Light yellow to Dark green | | InChI | 1S/C7H4BrNO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) | | InChIKey | DDNKJFBQMQOIKI-UHFFFAOYSA-N | | SMILES | Brc1ccc2NC(=O)Oc2c1 | | CAS DataBase Reference | 19932-85-5 |
| Hazard Codes | Xn | | Risk Statements | 22-36 | | Safety Statements | 26 | | WGK Germany | 3 | | RTECS | DM4960000 | | HazardClass | IRRITANT | | HS Code | 29349990 | | Storage Class | 11 - Combustible Solids | | Hazard Classifications | Acute Tox. 4 Oral
Eye Irrit. 2 |
| | 6-Bromo-benzoxazolinone Usage And Synthesis |
| Chemical Properties | White solid | | Definition | ChEBI: A member of the class of benzoxazoles that is 2-benzoxazolinone substituted at position 6 by a bromo group. | | Synthesis | General procedure for the synthesis of 6-bromobenzo[d]oxazol-2(3H)-ones from 2-benzoxazolidinones: 3H-1,3-benzoxazol-2-one (5.00 g, 37.00 mmol) was dissolved in acetic acid (50 mL), and bromine (1.9 mL, 37.0 mmol) was slowly added dropwise. The reaction mixture was stirred at 20°C for 4 hours. After completion of the reaction, the mixture was poured into ice water, the precipitate was collected by filtration, washed with water and dried over air to give a pink solid product (7.48 g, 34.8 mmol, 94% yield). The melting point of the product was 191.6-192.3 °C. 1H NMR (300 MHz, DMSO-d6): δ 11.81 (s, 1H), 7.57 (dd, J=1.9 Hz, 0.3 Hz, 1H), 7.30 (dd, J=8.3 Hz, 1.9 Hz, 1H), 7.04 (dd, J=8.3 Hz, 0.3 Hz, 1H) .13C NMR (75MHz, DMSO-d6): δ154.5, 144.5, 130.3, 126.9, 113.5, 113.2, 111.7.LCMS m/z calculated values [M-H]+: 211.9, 213.9; measured values: 211.8, 213.8. | | References | [1] European Journal of Medicinal Chemistry, 2018, vol. 159, p. 104 - 125
[2] Patent: US6372933, 2002, B1. Location in patent: Page column 5 - 6
[3] Patent: US2008/138413, 2008, A1. Location in patent: Page/Page column 22
[4] Monatshefte fur Chemie, 2011, vol. 142, # 1, p. 67 - 80
[5] Patent: EP1251128, 2002, A1. Location in patent: Page 38 |
| | 6-Bromo-benzoxazolinone Preparation Products And Raw materials |
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