化工社化工社 化学情報印刷レポート · 研究参考用
1,3-ジブロモベンゼン
1,3-ジブロモベンゼン · m-ジブロモベンゼン · 1,3-フェニレンジブロミド · １，３ジブロモベンゼン · M‐ジブロモベンゼン · 1,3-ジブロモベンゼン, 97+% · M-DIBROMOBENZENE · 1.3-DibroMoben
識別子と物理属性
| CAS No. | 108-36-1 |
|---|---|
| 分子式 | C6H4Br2 |
| 平均分子量 | 235.9 g/mol |
| 単同位体質量 | 233.86798 g/mol |
| SMILES | Brc1cccc(Br)c1 |
| InChIKey | JSRLURSZEMLAFO-UHFFFAOYSA-N |
| PubChem CID | 7927 |
| ChEBI | CHEBI:37151 |
| EC No. | 203-574-2 |
| DTXSID | DTXSID7051555 |
| 現地名 | 1,3-ジブロモベンゼン |
化学・物理的性質
| XLogP | 3.8 |
|---|---|
| 極性表面積 | 0 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 0 |
| 回転可能結合数 | 0 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 64 |
| 蒸気圧 | 0.26 [mmHg]5 mm Hg ( 66 °C) |
| Physical Description | Colorless liquid[MSDSonline] |
| Kovats Retention Index | 1162.2119011971176.51756 |
| 融点 | -7 °C (lit.) |
| 沸点 | 218-219 °C (lit.) |
| 密度 | 1.952 g/mL at 25 °C (lit.) |
| 蒸気密度 | 8.16 (vs air) |
| 屈折率 | n20/D 1.608(lit.) |
| 引火点 | 201 °F |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | 0.068g/リットル不溶性 |
| 外観・状態 | 液体 |
| 比重 | 1.952 |
| 色 | 無色透明～薄黄色 |
| BRN | 1904538 |
| ヘンリー定数 | 1.2×10-2 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 誘電率 | 5.0 |
| InChI | 1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H |
| InChIKey | JSRLURSZEMLAFO-UHFFFAOYSA-N |
| SMILES | Brc1cccc(Br)c1 |
| CAS データベース | 108-36-1(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzene, 1,3-dibromo-(108-36-1) |
| EPAの化学物質情報 | m-Dibromobenzene (108-36-1) |
化学的特性
clear colourless to light yellow liquid
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (87.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 49 reports by companies from 7 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: Benzene, 1,3-dibromo-1,3-Dibromobenzene: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | A skin and eye irritant[eChemPortal: ERMA] An irritant[MSDSonline] See Bromobenzene. See m-Dichlorobenzene. |
| DOT Hazard Classification | 1,3-DibromobenzeneMarine pollutant |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (87.8%) |
| 有害作用 | Neurotoxin - Acute solvent syndrome |
| RAIS Toxicity Values | 0.0004SCREEN Current0.004PPRTV Current |
| EPA Provisional Peer-Reviewed Toxicity Values | 1,3-DibromobenzenePDF DocumentInadequate information to assess carcinogenic potential2014 |
用途
用途
有機合成用試薬。
使用
1,3-Dibromobenzene is used in Suzuki coupling reaction for the preparation of [n]metacyclophanes. It is used to prepare 5-(3-bromo-phenyl)-2,4-di-tert-butoxy-pyrimidine using Pd(0) (PPh3)4 as a reagent. Further, it undergoes solid-supported potassium fluoride-aluminum oxide palladium-catalyzed polyarylation reaction with phenyl boronic acid to get conjugated polyaryls.
一般的な説明
1,3-Dibromobenzene undergoes solid-supported [KF-Al2O3] palladium-catalyzed polyarylation reaction with phenyl boronic acid under microwave irradiation to yield conjugated polyaryls.