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| | 5-FLUOROBENZO[D]OXAZOLE-2-THIOL Basic information |
| Product Name: | 5-FLUOROBENZO[D]OXAZOLE-2-THIOL | | Synonyms: | 5-FLUOROBENZO[D]OXAZOLE-2-THIOL;5-Fluoro-2(3H)-benzoxazolethiene;5-Fluorobenzoxazole-2-thiol;JR-8607, 5-Fluorobenzo[d]oxazole-2-thiol, 97%;5-Fluorobenzoxazole-2(3H)-thione;2-Mercapto-5-fluorobenzoxazole;5-Fluorobenzoxazole-2-thiol 97%;2(3H)-Benzoxazolethione, 5-fluoro- | | CAS: | 13451-78-0 | | MF: | C7H4FNOS | | MW: | 169.18 | | EINECS: | | | Product Categories: | | | Mol File: | 13451-78-0.mol | ![5-FLUOROBENZO[D]OXAZOLE-2-THIOL Structure](CAS/GIF/13451-78-0.gif) |
| | 5-FLUOROBENZO[D]OXAZOLE-2-THIOL Chemical Properties |
| Melting point | 238-240℃ | | Boiling point | 238.8±42.0 °C(Predicted) | | density | 1.51±0.1 g/cm3(Predicted) | | storage temp. | 2-8°C | | form | powder | | pka | 10.10±0.20(Predicted) | | Appearance | Off-white to pink Solid | | Sensitive | Moisture & Light Sensitive | | InChI | 1S/C7H4FNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) | | InChIKey | UVHVJSJZCPFGET-UHFFFAOYSA-N | | SMILES | Fc1ccc2oc(S)nc2c1 | | CAS DataBase Reference | 13451-78-0 |
| Hazard Codes | Xn | | Risk Statements | 22-41 | | Safety Statements | 26-39-24/25 | | WGK Germany | 3 | | HS Code | 29349990 | | Storage Class | 11 - Combustible Solids | | Hazard Classifications | Acute Tox. 4 Oral
Eye Dam. 1 |
| | 5-FLUOROBENZO[D]OXAZOLE-2-THIOL Usage And Synthesis |
| Synthesis | 2-Amino-4-fluorophenol (10 g, 78.8 mmol), carbon disulfide (35 mL) and potassium hydroxide (5.3 g, 94.6 mmol) were mixed in ethanol (200 mL) and heated to reflux the reaction overnight. Upon completion of the reaction, the reaction mixture was concentrated to dryness and subsequently diluted with water. The diluted solution was neutralized with 1 M hydrochloric acid solution and then extracted several times with ethyl acetate. The organic phases were combined, washed with saturated brine, dried over anhydrous sodium sulfate, and finally concentrated under vacuum to give 5-fluorobenzo[d]oxazole-2-thiol 9.3 g in 70% yield. The product was identified by 1H NMR (300MHz, DMSO-d6): δ7.51 (ddd, J=8.8,4.2,0.6Hz, 1H), 7.15-7.04 (m, 2H), 3.31 (brs, 1H). lC-MS (m/z): 170.2. | | References | [1] Patent: WO2017/23941, 2017, A1. Location in patent: Page/Page column 50; 51
[2] Journal of Medicinal Chemistry, 1994, vol. 37, # 7, p. 913 - 923
[3] Journal of Medicinal Chemistry, 1998, vol. 41, # 16, p. 3015 - 3021
[4] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 10, p. 3515 - 3523
[5] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 9, p. 3044 - 3049 |
| | 5-FLUOROBENZO[D]OXAZOLE-2-THIOL Preparation Products And Raw materials |
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