ブロモシクロヘキサン
ブロモシクロヘキサン · 臭化シクロヘキシル · ヘキサヒドロブロモベンゼン · シクロヘキシルブロミド · 1-ブロモシクロヘキサン · シクロヘキシルブロマイド · シクロヘキシルブロマイド 臭化物 · ブロモシクロヘキサン, 98%
識別子と物理属性
| CAS No. | 108-85-0 |
|---|---|
| 分子式 | C6H11Br |
| 平均分子量 | 163.06 g/mol |
| 単同位体質量 | 162.00441 g/mol |
| SMILES | BrC1CCCCC1 |
| InChIKey | AQNQQHJNRPDOQV-UHFFFAOYSA-N |
| PubChem CID | 7960 |
| EC No. | 203-622-2 |
| DTXSID | DTXSID1044148 |
| 現地名 | ブロモシクロヘキサン |
化学・物理的性質
| XLogP | 3.2 |
|---|---|
| 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 | 0 |
| 重原子数 | 7 |
| 形式電荷 | 0 |
| 複雑度 | 46 |
| 蒸気圧 | 3.62 [mmHg] |
| Physical Description | Liquid with a penetrating odor[Merck Index] Colorless liquid with an unpleasant odor[Acros Organics MSDS] |
| Kovats Retention Index | 9691023970.2975984100913031288 |
| 融点 | -57°C |
| 沸点 | 166-167 °C (lit.) |
| 密度 | 1.324 g/mL at 25 °C (lit.) |
| 蒸気密度 | 5.62 (vs air) |
| 屈折率 | n20/D 1.495(lit.) |
| 引火点 | 145 °F |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | H2O: 不溶不溶性 |
| 外観・状態 | 液体 |
| 比重 | approximate 1.33 (20℃) |
| 色 | 無色透明～薄黄色 |
| 臭い | 不快な臭い |
| Merck | 14,2730 |
| BRN | 1098373 |
| ヘンリー定数 | 7.0×10-3 mol/(m3Pa) at 25℃, Hilal et al. (2008) |
| 誘電率 | 7.9(25℃) |
| 安定性 | 安定。可燃性。強酸化剤、強塩基とは相容れない。 |
| InChI | 1S/C6H11Br/c7-6-4-2-1-3-5-6/h6H,1-5H2 |
| InChIKey | AQNQQHJNRPDOQV-UHFFFAOYSA-N |
| SMILES | BrC1CCCCC1 |
| CAS データベース | 108-85-0(CAS DataBase Reference) |
| NISTの化学物質情報 | Cyclohexane, bromo-(108-85-0) |
| EPAの化学物質情報 | Cyclohexane, bromo- (108-85-0) |
化学的特性
colourless liquid
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 22.2% (2 of 9) of reports.WarningH227 (11.1%): Combustible liquid [Warning Flammable liquids]H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H411 (22.2%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P210, P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 2 of 9 reports by companies.There are 4 notifications provided by 7 of 9 reports by companies with hazard statement code(s).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: Cyclohexane, bromo-Status: Active Update: 06-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17906Cyclohexane, bromo-: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | May cause irritation[Acros Organics MSDS] See Chlorocyclohexane. See 1-Bromohexane. |
| Hazard Classes and Categories | Flam. Liq. 4 (11.1%)Skin Irrit. 2 (66.7%)Eye Irrit. 2A (66.7%)STOT SE 3 (66.7%)Aquatic Chronic 2 (22.2%) |
| F | 8 |
| 水環境危害等級（WGK） |
用途
用途
有機合成原料。
使用
Bromocyclohexane has been used to study the ionization of equatorial and axial conformational isomers of the chair-bromocyclohexane using vacuum ultraviolet mass-analyzed threshold ionization spectroscopy.
一般的な説明
Axial conformer of bromocyclohexane forms inclusion complexes with 9,9′-bianthryl and exhibits a weak 1,3 diaxial Cl...H interaction. It participates in the alkylation reaction of of para-xylene in the presence of graphite as catalyst to yield hydrocarbon.
製法・合成法
製造方法
Bromocyclohexane is synthesized by the reaction of cycloethanol and hydrobromic acid.
純化方法
Shake the bromide with 60% aqueous HBr to remove the free alcohol. After removing excess HBr, the sample is dried and fractionally distilled. [IR: Roberts & Chambers J Am Chem Soc 73 5031 1951, Beilstein 5 III 48, 5 IV 67.]