5-플루오로살리실산
5-플루오로살리실산 · 5-FLUORO-2-HYDROXYBENZOIC ACID · BUTTPARK 34\01-09 · 5-Fluorosalicylic · RARECHEM AL BE 0856 · 5-FLUOROSALICYLIC ACID · 5-FluoroSallicylicAcid · 5-FluorosalicylicAcid>2-carboxy-4-fluorophenol
식별자 및 물리적 특성
| CAS No. | 345-16-4 |
|---|---|
| 분자식 | C7H5FO3 |
| 평균 분자량 | 156.11 g/mol |
| 단동위원소 질량 | 156.02227224 g/mol |
| SMILES | O=C(O)c1cc(F)ccc1O |
| InChIKey | JWPRICQKUNODPZ-UHFFFAOYSA-N |
| PubChem CID | 67658 |
| ChEMBL | CHEMBL229239 |
| EC No. | 206-455-3 |
| DTXSID | DTXSID00188054 |
| 현지명 | 5-플루오로살리실산 |
화학 및 물리적 성질
| XLogP | 2.6 |
|---|---|
| 극성 표면적 | 57.5 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 160 |
| 녹는점 | 177-179 °C (lit.) |
| 끓는 점 | 307.4±27.0 °C(Predicted) |
| 밀도 | 1.3290 (estimate) |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 2.68±0.10(Predicted) |
| 색상 | 연한 갈색 |
| 용해도 | 물에 약간 용해됩니다. |
| BRN | 2209120 |
| InChI | InChI=1S/C7H5FO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11) |
| InChIKey | JWPRICQKUNODPZ-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(F)=CC=C1O |
| NIST | Benzoic acid, 5-fluoro-2-hydroxy-(345-16-4) |
화학적 성질
light yellow powder
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29182900 |
| 위험 문구(R) | 36/37/38-37/38-36 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36-37/39 |
| 위험 등급 | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
5-Fluorosalicylic acid (FSA) is prepared by reacting p-fluorophenol with carbon dioxide under heated and pressurised conditions in the presence of an alkaline catalyst. It is an excellent chelating agent which forms highly fluorescent ternary complexes with terbium ions (Tb³⁺), and is utilised in immunological assays. FSA also serves as a building block for active pharmaceutical ingredients (APIs), such as fluorinated deferoxamine used in the treatment of chronic iron overload.
용도
5-Fluorosalicylic acid was used as internal standard in the quantification of salicylic acid.