化工社化工社 化学情報印刷レポート · 研究参考用
ジベンジルアミン
ジベンジルアミン · ベンジルアミノメチルベンゼン · 1,1'-(イミノビスメチレン)ビスベンゼン · ビス(ベンジル)アミン · N,N-ジベンジルアミン · N-ベンジルベンゼンメタンアミン · イミノビスメチレンビスベンゼン · N-ベンジルベンジルアミン
識別子と物理属性
| CAS No. | 103-49-1 |
|---|---|
| 分子式 | C14H15N |
| 平均分子量 | 197.27 g/mol |
| 単同位体質量 | 197.12044948 g/mol |
| SMILES | c1ccc(CNCc2ccccc2)cc1 |
| InChIKey | BWLUMTFWVZZZND-UHFFFAOYSA-N |
| PubChem CID | 7656 |
| ChEMBL | CHEMBL3182419 |
| ChEBI | CHEBI:189125 |
| EC No. | 203-117-7 |
| DTXSID | DTXSID6044355 |
| 現地名 | ジベンジルアミン |
化学・物理的性質
| XLogP | 2.7 |
|---|---|
| 極性表面積 | 12 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 4 |
| 重原子数 | 15 |
| 形式電荷 | 0 |
| 複雑度 | 137 |
| 蒸気圧 | 0.00026 [mmHg]1-1013hPa at 113.1-286℃ |
| Physical Description | Liquid with an ammoniacal odor[Merck Index] Colorless liquid with a weak odor[Alfa Aesar MSDS] |
| Ionization Efficiency | Positive52.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
| Kovats Retention Index | 1688.9167024272473 |
| Collision Cross Section | 149.6 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID6044355]150.8 Ų [M+H]+ [CCS Type: DTIonization: APCI+ |
| 融点 | -26 °C (lit.) |
| 沸点 | 300 °C (lit.) |
| 密度 | 1.026 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.574(lit.) |
| 引火点 | 290 °F |
| 貯蔵条件 | Keep in dark place,Inert atmosphere,Room temperature |
| 溶解度 | 0.4g/l0.05g/L(20℃) |
| 外観・状態 | 液体 |
| pKa（酸解離定数） | pK1:8.52(+1) (25°C) |
| 色 | 無色透明～薄黄色 |
| pH | 8.9 (H2O, 20℃) |
| 臭い | アンモニアのような臭い |
| Merck | 14,3011 |
| BRN | 909664 |
| 誘電率 | 3.6(20℃) |
| 安定性 | 安定。酸化剤、酸無水物、酸、酸塩化物、クロロホルメートとは混和しません。 |
| InChI | 1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2 |
| InChIKey | BWLUMTFWVZZZND-UHFFFAOYSA-N |
| SMILES | C(NCc1ccccc1)c2ccccc2 |
| LogP（分配係数） | 2.67 at 20℃ |
| CAS データベース | 103-49-1(CAS DataBase Reference) |
| NISTの化学物質情報 | Dibenzylamine(103-49-1) |
| EPAの化学物質情報 | Dibenzylamine (103-49-1) |
化学的特性
colorless to light yellow oily liquid with ammonia odor. soluble in ethanol and ether, insoluble in water.
安全性と法規制
| GHS 分類 | DangerH302 (99.6%): Harmful if swallowed [Warning Acute toxicity, oral]H314 (75.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H315 (24.6%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (42.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H319 (24.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H410 (44.1%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]H412 (18.8%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P260, P264, P264+P265, P270, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P332+P317, P337+P317, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 256 reports by companies from 12 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: Benzenemethanamine, N-(phenylmethyl)-Benzenemethanamine, N-(phenylmethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenemethanamine, N-(phenylmethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 14-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/11844Status: Cease Manufacture Update: 06-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/24936Status: Cease Manufacture Update: 14-03-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/7229Dibenzylamine: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | Causes burnsInhalation may cause corrosive injuries to upper respiratory tract and lungsHarmful by ingestion[Alfa Aesar MSDS] See Diphenylamine. |
| Hazard Classes and Categories | Acute Tox. 4 (99.6%)Skin Corr. 1C (75.4%)Skin Irrit. 2 (24.6%)Eye Dam. 1 (42.2%)Eye Irrit. 2 (24.6%)Aquatic Chronic 1 (44.1%)Aquatic Chronic 3 (18.8%) |
| 有害作用 | Dermatotoxin - Skin burns.Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors. |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 輸送番号（UN） | 2810 |
| 税関コード | 29214980 |
| 危険文句（R） | 22-36/38-52/53-34 |
| 化審法 | (3)-315, (9)-738 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xn,Xi,C |
| hazard_note | Irritant/Corrosive |
| 安全措置（S） | 26-61-45-36/37/39 |
| 危険等級 | 8Acute Tox. 4 OralAquatic Chronic 1Eye Dam. 1Skin Corr. 1C |
| 包装等級 | III |
| 貯蔵分類 | 8A - Combustible corrosive hazardous materials |
用途
用途
ゴム薬品、医薬品原料
使用
Dibenzylamine is used to prepare rubber accelerator for the vulcanization process and reaction-stoppers. Dibenzylamine type accelerators reduce nitrosamine production in the compounding process. It is also used to produce dibenzyl-nitroso-amine.
製法・合成法
製造方法
Dibenzylamine is obtained by the reaction of benzyl chloride and liquid ammonia in ethanol.
純化方法
Purify the amine by distillation in a vacuum. It causes burns to the skin. The dihydrochloride has m 265-266o (from MeOH/HCl), and the tetraphenyl boronate has m 129-133o. [Bradley & Maisey J Chem Soc 247 1954, Hall J Phys Chem 60 63 1956, Donetti & Bellora J Org Chem 37 3352 1972, Beilstein 12 IV 2179.]