Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
4-요오도-2-메틸페놀
4-요오도-2-메틸페놀 · NISTC60577302 · 4-IODO-O-CRESOL · 4-iodine-2-cresol · 4-Iodo-2-methylphenol · Phenol, 4-iodo-2-Methyl- · 4-Iodo-2-Methylphenol 97%
식별자 및 물리적 특성
| CAS No. | 60577-30-2 |
|---|---|
| 분자식 | C7H7IO |
| 평균 분자량 | 234.03 g/mol |
| 단동위원소 질량 | 233.95416284 g/mol |
| SMILES | Cc1cc(I)ccc1O |
| InChIKey | WSBDSSKIWDFOBQ-UHFFFAOYSA-N |
| PubChem CID | 143713 |
| EC No. | 628-288-9 |
| DTXSID | DTXSID00209379 |
| 현지명 | 4-요오도-2-메틸페놀 |
화학 및 물리적 성질
| XLogP | 2.6 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 94.9 |
| 녹는점 | 67-68 °C(lit.) |
| 끓는 점 | 105-110 °C2 mm Hg(lit.) |
| 밀도 | 1.7904 (estimate) |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| pKa(산도 계수) | 9.70±0.18(Predicted) |
| InChI | 1S/C7H7IO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3 |
| InChIKey | WSBDSSKIWDFOBQ-UHFFFAOYSA-N |
| SMILES | Cc1cc(I)ccc1O |
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 40 reports by companies from 3 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 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
4-Iodo-2-methylphenol was used as starting reagent in the synthesis of an agonist for the peroxisome proliferator-activated receptor δ (PPARδ) GW501516, a potential antiobesity drug.
일반 설명
4-Iodo-2-methylphenol was prepared by direct iodination of 2-methylphenol in aqueous alcohol solvents by the action of a reagent prepared in situ from sodium hypochlorite and sodium iodide.