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2,6-ジフルオロ安息香酸
2,6-ジフルオロ安息香酸 · 2，6ジフルオロ安息香酸 · 2,6-ジフルオロ安息香酸標準品 · 2,6‐ジフルオロ安息香酸標準品 · 2,6-Difluorobenzoic · NSC 126584 · 2.6-Difluorobe · AKOS BBS-00003807
識別子と物理属性
| CAS No. | 385-00-2 |
|---|---|
| 分子式 | C7H4F2O2 |
| 平均分子量 | 158.1 g/mol |
| 単同位体質量 | 158.01793581 g/mol |
| SMILES | O=C(O)c1c(F)cccc1F |
| InChIKey | ONOTYLMNTZNAQZ-UHFFFAOYSA-N |
| PubChem CID | 9796 |
| EC No. | 206-856-3 |
| DTXSID | DTXSID7075391 |
| 現地名 | 2,6-ジフルオロ安息香酸 |
化学・物理的性質
| XLogP | 1.6 |
|---|---|
| 極性表面積 | 37.3 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 1 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 151 |
| 物質分類 | Other Classes -> Benzoic Acid Derivatives |
| 農薬 | Environmental transformation -> Pesticide transformation products (metabolite, successor) |
| LogP（分配係数） | 1.59 |
| 蒸気圧 | 0.02 [mmHg] |
| Physical Description | Light brown crystalline solid[Aldrich MSDS] |
| 融点 | 157-161 °C (lit.) |
| 沸点 | 72-77°C 13mm |
| 密度 | 1.3486 (estimate) |
| 引火点 | 72-77°C/13mm |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | soluble in Methanol溶ける |
| 外観・状態 | powder to crystal |
| pKa（酸解離定数） | 2.34±0.10(Predicted) |
| 色 | White to Light yellow to Light orange |
| BRN | 973774 |
| InChI | 1S/C7H4F2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11) |
| InChIKey | ONOTYLMNTZNAQZ-UHFFFAOYSA-N |
| SMILES | OC(=O)c1c(F)cccc1F |
| CAS データベース | 385-00-2(CAS DataBase Reference) |
| NISTの化学物質情報 | 2,6-Difluorobenzoic acid(385-00-2) |
| EPAの化学物質情報 | 2,6-Difluorobenzoic acid (385-00-2) |
化学的特性
White to light yellow crystal powder
安全性と法規制
| GHS 分類 | 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 52 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Benzoic acid, 2,6-difluoro-PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Status: Active Update: 10-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/240042,6-Difluorobenzoic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| 有害性の概要 | A skin and strong eye irritant[Aldrich MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | DG8559000 |
| 税関コード | 29163900 |
| 危険文句（R） | 36/37/38-37/38-36 |
| 危険表示 | Xi |
| 安全措置（S） | 26-36-37/39 |
| 危険等級 | IRRITANTEye Irrit. 2Skin Irrit. 2 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
有機合成原料。
用途
2,6-ジフルオロ安息香酸試験用標準品。
使用
2,6-Difluorobenzoic acid has been used in the synthesis of 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[3,4-b]pyridine-5-yl)-3-(propylsulfonamidio)benzamide and methyl 2,6-difluorobenzoate.
一般的な説明
2,6-Difluorobenzoic acid is the major degradation product of diflubenzuron.