化工社化工社 化学情報印刷レポート · 研究参考用
1,3,5-トリフルオロベンゼン
1,3,5-トリフルオロベンゼン · 1，3，5トリフルオロベンゼン · 1,3,5-トリフルオロベンゼン, 98+% · 1,3,5-Trifluorobenze · 1,3,5-TrifL · Trifluorobenzene3 · sym-Trifluorobenzene · 1,3,5-Trifluorbenzol
識別子と物理属性
| CAS No. | 372-38-3 |
|---|---|
| 分子式 | C6H3F3 |
| 平均分子量 | 132.08 g/mol |
| 単同位体質量 | 132.01868476 g/mol |
| SMILES | Fc1cc(F)cc(F)c1 |
| InChIKey | JXUKFFRPLNTYIV-UHFFFAOYSA-N |
| PubChem CID | 9745 |
| EC No. | 206-751-2 |
| DTXSID | DTXSID90190686 |
| 現地名 | 1,3,5-トリフルオロベンゼン |
化学・物理的性質
| XLogP | 2.2 |
|---|---|
| 極性表面積 | 0 |
| 水素結合供与体数 | 0 |
| 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 | 63.3 |
| 物質分類 | Other Classes -> Halogenated Monoaromatics |
| SpringerMaterials Properties | Schoenflies notation |
| 蒸気圧 | 104.0 [mmHg] |
| Physical Description | Colorless liquid[MSDSonline] |
| 融点 | -5.5 °C (lit.) |
| 沸点 | 75-76 °C (lit.) |
| 密度 | 1.277 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.414(lit.) |
| 引火点 | 19 °F |
| 貯蔵条件 | Flammables area |
| 外観・状態 | clear liquid |
| 比重 | 1.277 |
| 色 | Colorless to Almost colorless |
| 溶解度 | 水に不溶。 |
| BRN | 1906457 |
| InChI | InChI=1S/C6H3F3/c7-4-1-5(8)3-6(9)2-4/h1-3H |
| InChIKey | JXUKFFRPLNTYIV-UHFFFAOYSA-N |
| SMILES | C1(F)=CC(F)=CC(F)=C1 |
| CAS データベース | 372-38-3(CAS DataBase Reference) |
| NISTの化学物質情報 | 1,3,5-Trifluorobenzene(372-38-3) |
化学的特性
CLEAR COLOURLESS LIQUID
安全性と法規制
| GHS 分類 | DangerH225 (97.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 有害性の概要 | An irritant[MSDSonline] |
| Hazard Classes and Categories | Flam. Liq. 2 (97.9%) |
| 水環境危害等級（WGK） | 2 |
| 輸送番号（UN） | UN 1993 3/PG 2 |
| 税関コード | 29039990 |
| 危険文句（R） | 11-36/37/38 |
| 消防法 | 危-4-1-II |
| 危険表示 | F,Xi |
| hazard_note | Flammable |
| 安全措置（S） | 16-26-36-7-33-29-7/9 |
| 危険等級 | 3Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3 |
| 包装等級 | II |
| 貯蔵分類 | 3 - Flammable liquids |
用途
使用
1,3,5-Trifluorobenzene was used in the synthesis of (-)-epicatechin and its 3-O-gallate. It is also used as an intermediate in organic chemical synthesis.
一般的な説明
Rotational Raman spectra of 1,3,5-trifluorobenzene has been studied under high resolution using a single mode argon laser as the exciting source. Proton and fluorine magnetic resonance spectra of 1,3,5-trifluorobenzene in a nematic liquid crystal has been analyzed.