化工社化工社 化学情報印刷レポート · 研究参考用
3-クロロ-5-フルオロフェノール
3-クロロ-5-フルオロフェノール · 3-Chloro-5-fluorophenol · Phenol, 3-chloro-5-fluoro- · 3-Chloro-5-fluorophenol98% · 3-Chloro-5-fluorophenol 98% · Phenol, 3-chloro-5-fluoro- (9CI) · 3-Chloro-4-fluoro-α,α,α-trifluorotoluene · 3-CHLORO-5-FLUOROPHENOL ISO 9001：2015 REACH
識別子と物理属性
| CAS No. | 202982-70-5 |
|---|---|
| 分子式 | C6H4ClFO |
| 平均分子量 | 146.54 g/mol |
| 単同位体質量 | 145.9934706 g/mol |
| SMILES | Oc1cc(F)cc(Cl)c1 |
| InChIKey | ZMFBYTAAMHWQHD-UHFFFAOYSA-N |
| PubChem CID | 2773713 |
| EC No. | 606-511-0 |
| DTXSID | DTXSID10378661 |
| 現地名 | 3-クロロ-5-フルオロフェノール |
化学・物理的性質
| XLogP | 3.1 |
|---|---|
| 極性表面積 | 20.2 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 0 |
| 重原子数 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 99 |
| 沸点 | 206.0±20.0 °C(Predicted) |
| 密度 | 1.408±0.06 g/cm3(Predicted) |
| 屈折率 | 1.537 |
| 貯蔵条件 | Inert atmosphere,Room Temperature |
| pKa（酸解離定数） | 8.01±0.10(Predicted) |
| 外観・状態 | liquid |
| 色 | Clear |
| 溶解度 | 水と混和しない。 |
| CAS データベース | 202982-70-5(CAS DataBase Reference) |
安全性と法規制
| GHS 分類 | DangerH302+H312 (11.1%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oralacute toxicity, dermal]H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]H314 (77.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H315 (22.2%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (22.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (22.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H411 (77.8%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (66.7%)Skin Corr. 1B (77.8%)Skin Irrit. 2 (22.2%)Eye Irrit. 2 (22.2%)STOT SE 3 (22.2%)Aquatic Chronic 2 (77.8%) |
| 輸送番号（UN） | UN3265 |
| 税関コード | 2908190090 |
| 危険文句（R） | 20/21/22-36/37/38-22 |
| 危険表示 | Xi,Xn |
| hazard_note | Irritant |
用途
使用
3-Chloro-5-fluorophenol is used as an intermediate in organic synthesis. It plays an important role in the preparation of substituted amides as antagonists and/or inverse agonists of cannabinoid-1 receptor, substituted N-(arylmethyl)aryloxy arylcarboxamide and heteroarylcarboxamide antagonists for the PGE2 receptor EP4 for the treatment of pain, inflammation, osteoarthritis, and rheumatoid arthritis.