化工社化工社 化学情報印刷レポート · 研究参考用
3-フルオロカテコール
3-フルオロカテコール · 3-フルオロベンゼン-1,2-ジオール · 3-フルオロ-1,2-ベンゼンジオール · 3-フルオロピロカテコール · 3-フルオロ-1,2-ジヒドロキシベンゼン · 1-フルオロ-2,3-ジヒドロキシベンゼン · 3‐フルオロ‐1,2‐ジヒドロキシベンゼン · 3-FLUOROBENZENE-1,2-DIOL
識別子と物理属性
| CAS No. | 363-52-0 |
|---|---|
| 分子式 | C6H5FO2 |
| 平均分子量 | 128.1 g/mol |
| 単同位体質量 | 128.02735756 g/mol |
| SMILES | Oc1cccc(F)c1O |
| InChIKey | DXOSJQLIRGXWCF-UHFFFAOYSA-N |
| PubChem CID | 67764 |
| ChEMBL | CHEMBL1230120 |
| ChEBI | CHEBI:39876 |
| EC No. | 609-233-8 |
| DTXSID | DTXSID50189839 |
| 現地名 | 3-フルオロカテコール |
化学・物理的性質
| XLogP | 1.6 |
|---|---|
| 極性表面積 | 40.5 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 0 |
| 重原子数 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 97 |
| 融点 | 71-73 °C (lit.) |
| 沸点 | 218.4±20.0 °C(Predicted) |
| 密度 | 1.5140 |
| 貯蔵条件 | Keep in dark place,Inert atmosphere,Room temperature |
| 溶解度 | Chloroform (Slightly), Methanol (Slightly) |
| pKa（酸解離定数） | 8.54±0.10(Predicted) |
| 外観・状態 | 結晶性粉末 |
| 色 | ライトベージュからライトブラウングレー |
| BRN | 2436074 |
| InChI | InChI=1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H |
| InChIKey | DXOSJQLIRGXWCF-UHFFFAOYSA-N |
| SMILES | C1(C(F)=CC=CC=1O)O |
| CAS データベース | 363-52-0(CAS DataBase Reference) |
化学的特性
light beige to light brown-grey crystalline powder
安全性と法規制
| GHS 分類 | DangerH302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (84.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H317 (10.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]H318 (87%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H332 (84.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 6 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. |
|---|---|
| 規制情報 | Chemical: 1,2-Benzenediol, 3-fluoro- |
| Hazard Classes and Categories | Acute Tox. 4 (95.7%)Acute Tox. 4 (84.8%)Skin Corr. 1B (100%)Skin Sens. 1 (10.9%)Eye Dam. 1 (87%) |
| 水環境危害等級（WGK） | 3 |
| 輸送番号（UN） | UN 3261 8/PG 2 |
| 税関コード | 29081990 |
| 危険文句（R） | 20/21/22-34 |
| 危険表示 | C,Xi |
| hazard_note | Corrosive |
| 安全措置（S） | 26-27-28-36/37/39-45 |
| 危険等級 | 8Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin Corr. 1B |
用途
使用
3-Fluorocatechol is a fluorinated catechol used in the preparation of synthetic humic acid as well as an intermediate in the preparation of 3-fluoroveratrole.