トリベンジルアミン
トリベンジルアミン · N,N-ビスベンジルベンゼンメタンアミン · N,N-ジベンジルベンゼンメタンアミン · N,N-ビス(フェニルメチル)ベンゼンメタンアミン · N,N-ジベンジルベンジルアミン · TRIBENZYLAMINE · AURORA KA-4701 · Tribenzylamine >N,N,N-TRIBENZYLAMINE
識別子と物理属性
| CAS No. | 620-40-6 |
|---|---|
| 分子式 | C21H21N |
| 平均分子量 | 287.4 g/mol |
| 単同位体質量 | 287.16739967 g/mol |
| SMILES | c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1 |
| InChIKey | MXHTZQSKTCCMFG-UHFFFAOYSA-N |
| PubChem CID | 24321 |
| ChEMBL | CHEMBL3184803 |
| EC No. | 210-638-3 |
| DTXSID | DTXSID5047031 |
| 現地名 | トリベンジルアミン |
化学・物理的性質
| XLogP | 4.7 |
|---|---|
| 極性表面積 | 3.2 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 6 |
| 重原子数 | 22 |
| 形式電荷 | 0 |
| 複雑度 | 235 |
| Polymers | Nitrogen Compounds -> Amines, Polyaromatic |
| SpringerMaterials Properties | Crystal structure |
| 密度 | 0.9912 @25 °C0.991g/cm3 |
| Physical Description | White powder[Sigma-Aldrich MSDS] |
| Collision Cross Section | 169.1 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID5047031] |
| 融点 | 91-94 °C (lit.) |
| 沸点 | 380-390 °C |
| 蒸気圧 | 0Pa at 25℃ |
| 屈折率 | 1.8240 (estimate) |
| 引火点 | >230 °F |
| 貯蔵条件 | Store below +30°C. |
| 外観・状態 | 粉 |
| pKa（酸解離定数） | 6.90±0.50(Predicted) |
| 色 | ホワイト～ライトクリーム |
| pH | 6.5-9.0 (10g/l, H2O, 20℃)suspension |
| 溶解度 | 不溶性 |
| BRN | 2214682 |
| InChI | 1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 |
| InChIKey | MXHTZQSKTCCMFG-UHFFFAOYSA-N |
| SMILES | C(N(Cc1ccccc1)Cc2ccccc2)c3ccccc3 |
| LogP（分配係数） | 4.313 (est) |
| CAS データベース | 620-40-6(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzenemethanamine, N,N-bis(phenylmethyl)-(620-40-6) |
| EPAの化学物質情報 | Benzenemethanamine, N,N-bis(phenylmethyl)- (620-40-6) |
化学的特性
white to light cream powder
安全性と法規制
| GHS 分類 | WarningH315 (99.9%): 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 1436 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Benzenemethanamine, N,N-bis(phenylmethyl)-REACH registered substance: Tribenzylamine (EC: 210-638-3)Tribenzylamine: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | An irritant[Sigma-Aldrich MSDS] See Triphenylamine and Diphenylamine. |
| Hazard Classes and Categories | Skin Irrit. 2 (99.9%) |
| Protective Action Criteria (PAC) | 12 [mg/m3]130 [mg/m3]790 [mg/m3] |
| F | 9-34 |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 輸送番号（UN） | 1325 |
| 税関コード | 29214980 |
| 危険文句（R） | 36/37/38-22 |
| 化審法 | (3)-353 |
| 危険表示 | Xi,Xn |
| 安全措置（S） | 26-36-37/39 |
| 危険等級 | 4.1Skin Sens. 1 |
| 包装等級 | III |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
Tribenzylamine (TBA) is a tertiary amine which can be used :As a nitrogen group source for the reactions involving CN bond formation.For the synthesis of imine i.e. Nbenzylidene benzylamine by aerobic oxidative condensation.As an extractant for the separation and determination of Cr(VI) and Cr(III) from wastewater.TBA can also undergo debenzylation in the presence of ceric ammonium nitrate (CAN) to form dibenzylamine.
製法・合成法
純化方法
Crystallise the amine from absolute EtOH or pet ether. Dry it in a vacuum over P2O5 at room temperature. The hydrochloride has m 226-228o (from EtOH) and the picrate has m 191o (from H2O or aqueous EtOH). [Beilstein 12 IV 2183.]