1-ブロモヘキサデカン
1-ブロモヘキサデカン · ヘキサデシルブロミド · n-ヘキサデシルブロミド · 臭化n-ヘキサデシル · 臭化セチル · セチルブロミド · 1-ヘキサデシルブロマイド · セチルブロマイド
識別子と物理属性
| CAS No. | 112-82-3 |
|---|---|
| 分子式 | C16H33Br |
| 平均分子量 | 305.34 g/mol |
| 単同位体質量 | 304.17656316 g/mol |
| SMILES | CCCCCCCCCCCCCCCCBr |
| InChIKey | HNTGIJLWHDPAFN-UHFFFAOYSA-N |
| PubChem CID | 8213 |
| ChEMBL | CHEMBL3188886 |
| EC No. | 204-008-7 |
| DTXSID | DTXSID2049397 |
| 現地名 | 1-ブロモヘキサデカン |
化学・物理的性質
| XLogP | 9.2 |
|---|---|
| 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 | 14 |
| 重原子数 | 17 |
| 形式電荷 | 0 |
| 複雑度 | 123 |
| 物質分類 | Other Classes -> Halogenated Aliphatics, Saturated |
| SpringerMaterials Properties | Boiling point |
| Physical Description | LiquidMelting point = 18 deg C[ChemIDplus] Colorless liquidmp = 16-18 deg C[Alfa Aesar MSDS] |
| 融点 | 16-18 °C(lit.) |
| 沸点 | 190 °C11 mm Hg(lit.) |
| 密度 | 0.999 g/mL at 25 °C(lit.) |
| 蒸気密度 | 10.6 (vs air) |
| 蒸気圧 | <1 mm Hg ( 20 °C) |
| 屈折率 | n20/D 1.4609(lit.) |
| 引火点 | >230 °F |
| 貯蔵条件 | Inert atmosphere,Room Temperature |
| 溶解度 | 混ぜにくい。不溶性 |
| 外観・状態 | 融解後の液体 |
| 比重 | 1.000 (20/4℃) |
| 色 | 澄んだ琥珀色から黒褐色 |
| BRN | 773989 |
| 誘電率 | 3.71 |
| 安定性 | 安定。強力な酸化剤とは相容れない。可燃性。 |
| InChI | 1S/C16H33Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3 |
| InChIKey | HNTGIJLWHDPAFN-UHFFFAOYSA-N |
| SMILES | CCCCCCCCCCCCCCCCBr |
| LogP（分配係数） | 8.54 |
| CAS データベース | 112-82-3(CAS DataBase Reference) |
| NISTの化学物質情報 | Hexadecane, 1-bromo-(112-82-3) |
| EPAの化学物質情報 | Hexadecane, 1-bromo- (112-82-3) |
化学的特性
colourless to yellow liquid or solid.soluble in ether, alcohol, insoluble in water.
安全性と法規制
| GHS 分類 | WarningH315 (100%): 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 77 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Hexadecane, 1-bromo-Hexadecane, 1-bromo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexadecane, 1-bromo- 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: 10-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/10277Hexadecane, 1-bromo-: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | An irritant[Alfa Aesar MSDS] See Hexadecane. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 29033036 |
| 危険文句（R） | 36/37/38 |
| 化審法 | (2)-67 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xi |
| 安全措置（S） | 26-36 |
| 危険等級 | Skin Irrit. 2 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
用途
セチル基をもつ化合物の中間体。
使用
1-Bromohexadecane has been used:in the preparation of soluble carbon nano-onions by covalent functionalization with hexadecyl chainsas extraction solvent in determination of endocrine-disrupting phenols (EDPs) in water samples by ultrasound-assisted emulsification microextraction (MS-USAEME) methodin the preparation of [2-(methacryloyloxy)ethyl]dimethylhexadecylammonium bromide monomer, required for the synthesis of novel methacrylate based adsorbentsin the synthesis of surfactant, N-hexadecyl ethylenediamine triacetic acid (HED3A)
使用
1-Bromohexadecane is used in the preparation of soluble carbon nano-onions by covalent functionalization with hexadecyl chains. It is also used to synthesize [2-(methacryloyloxy)ethyl]dimethylhexadecylammonium bromide monomer, required for the synthesis of novel methacrylate based adsorbents.
製法・合成法
製造方法
Synthesis of 1-Bromohexadecane from hexadecanol by bromination: put hexadecanol into the reaction pot and stir, heat, melt and put in red phosphorus. Add bromine drop by drop at 100℃ with sufficient stirring on one side, control 120-130℃, about 6h drop by drop, continue the reaction and drain the hydrogen bromide. Cool to below 50 ℃, add saturated and sodium chloride, stirring and washing, resting stratification, parting off the lower waste stream, then wash with water to neutral, distillation, collect 220-230 ℃ (2kPa) fraction, to obtain 1-bromohexadecane.
純化方法
Shake the bromide with H2SO4, wash with H2O, dry with K2CO3 and fractionally distil it in vacuo.[Beilstein 1 IV 542.]