2,6-ジフルオロベンズアミド
2,6-ジフルオロベンズアミド · 2,6-difluorobenzoic acid amide · uorobenzamide · Compound Fr13974 · 2,6-Difluorbenzamid · 2,6-DIFLUOROBENZAMIDE · 2,6-difluoro-benzamid · 2，6-difluorobenzaminde
識別子と物理属性
| CAS No. | 18063-03-1 |
|---|---|
| 分子式 | C7H5F2NO |
| 平均分子量 | 157.12 g/mol |
| 単同位体質量 | 157.03392022 g/mol |
| SMILES | NC(=O)c1c(F)cccc1F |
| InChIKey | AVRQBXVUUXHRMY-UHFFFAOYSA-N |
| PubChem CID | 87439 |
| EC No. | 241-972-8 |
| DTXSID | DTXSID4073417 |
| 現地名 | 2,6-ジフルオロベンズアミド |
化学・物理的性質
| XLogP | 0.3 |
|---|---|
| 極性表面積 | 43.1 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 1 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 153 |
| 農薬 | Environmental transformation -> Pesticide transformation products (metabolite, successor) |
| LogP（分配係数） | 0.25 |
| 融点 | 145-148 °C (lit.) |
| 沸点 | 51-52C/15Tor |
| 密度 | 1,199g/cm |
| 屈折率 | 1,508 |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | エタノール：可溶5%、透明～濁り、無色～淡黄色 |
| 外観・状態 | 個体 |
| pKa（酸解離定数） | 14.54±0.50(Predicted) |
| 色 | オフホワイト |
| BRN | 2047480 |
| InChI | 1S/C7H5F2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) |
| InChIKey | AVRQBXVUUXHRMY-UHFFFAOYSA-N |
| SMILES | NC(=O)c1c(F)cccc1F |
| LogP（分配係数） | 0.011-0.25 at 25℃ |
| CAS データベース | 18063-03-1(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzamide, 2,6-difluoro-(18063-03-1) |
| EPAの化学物質情報 | Benzamide, 2,6-difluoro- (18063-03-1) |
化学的特性
white to yellowish powder
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 21.5% (56 of 260) of reports.WarningH302 (42.7%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 260 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Benzamide, 2,6-difluoro-Commission Regulation No 844/2012PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Status: Active Update: 13-08-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/5759 |
| Hazard Classes and Categories | Acute Tox. 4 (42.7%) |
| 水環境危害等級（WGK） | 1 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | CV4355050 |
| 毒性 | rat,LC50,inhalation,> 2100mg/m3/4H (2100mg/m3),National Technical Information Service. Vol. OTS0543293, |
| 税関コード | 29242990 |
| 危険文句（R） | 36/37/38-20 |
| 化審法 | (3)-3776 |
| 危険表示 | Xi,Xn |
| 安全措置（S） | 26-37/39-36/37 |
| 危険等級 | IRRITANTAcute Tox. 4 Oral |
| 貯蔵分類 | 11 - Combustible Solids |
用途
説明
2,6-Difluorobenzamide is a major metabolite of pesticide diflubenzuron and has been quantitated by HPLC/diode-array method.
説明
2,6-Difluorobenzamide is a white powdery crystal, insoluble in water. It can be obtained by hydrolysis of 2,6-difluorobenzonitrile. 2,6-Difluorobenzamide is an important intermediate in the synthesis process of benzoylurea insecticides, which is used to synthesize the next intermediate 2,6-difluorobenzoyl isocyanate, and finally obtain flubolurea, pyruron, fluridin, lice mite urea and other pesticide varieties. It can also be directly used to synthesize pyruron and flubolea. 2,6-Difluorobenzamide can inhibit the bacterial cell division protein FtsZ[1].
使用
2,6-Difluorobenzamide (CAS# 18063-03-1) is a useful building block used in the synthesis of (E)-3-methyleneisoindolin-1-ones via oxidative annulation acrylates. It is also used in the synthesis of pesticide intermediates, which can be used to produce various insecticides such as fluazuron, chlorpyrifos, and pyrethroids.
製法・合成法
製造方法
2,6-Difluorobenzamide is obtained by hydrolysis of 2,6-difluorobenzonitrile.