化工社化工社 化学情報印刷レポート · 研究参考用
2-シクロヘキシルフェノール
2-シクロヘキシルフェノール · 2-ヒドロキシフェニルシクロヘキサン · O-シクロヘキシルフェノール · Phenol, 2-cyclohexyl- · 2-cyclohexyl-pheno · O-CYCLOHEXYLPHENOL · 2-Cyclohexylphenol · Phenol, o-cyclohexyl-
識別子と物理属性
| CAS No. | 119-42-6 |
|---|---|
| 分子式 | C12H16O |
| 平均分子量 | 176.25 g/mol |
| 単同位体質量 | 176.12011513 g/mol |
| SMILES | Oc1ccccc1C1CCCCC1 |
| InChIKey | MVRPPTGLVPEMPI-UHFFFAOYSA-N |
| PubChem CID | 8396 |
| ChEMBL | CHEMBL1812771 |
| EC No. | 204-322-4 |
| DTXSID | DTXSID2059487 |
| 現地名 | 2-シクロヘキシルフェノール |
化学・物理的性質
| XLogP | 4.1 |
|---|---|
| 極性表面積 | 20.2 |
| 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 | 1 |
| 重原子数 | 13 |
| 形式電荷 | 0 |
| 複雑度 | 149 |
| 物質分類 | Other Classes -> Phenols |
| SpringerMaterials Properties | Dielectric constant |
| Physical Description | Solid[Sigma-Aldrich MSDS] |
| 融点 | 56°C |
| 沸点 | 284 °C |
| 密度 | 0.9452 (rough estimate) |
| 屈折率 | 1.5415 (estimate) |
| 引火点 | 134℃ |
| 外観・状態 | powder to crystal |
| pKa（酸解離定数） | 10.41±0.30(Predicted) |
| 色 | White to Light yellow to Light orange |
| 溶解度 | 83.33mg/L(25℃) |
| InChI | InChI=1S/C12H16O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4-5,8-10,13H,1-3,6-7H2 |
| InChIKey | MVRPPTGLVPEMPI-UHFFFAOYSA-N |
| SMILES | C1(O)=CC=CC=C1C1CCCCC1 |
| CAS データベース | 119-42-6(CAS DataBase Reference) |
| EPAの化学物質情報 | Phenol, 2-cyclohexyl- (119-42-6) |
安全性と法規制
| GHS 分類 | DangerH314 (66.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P261, P264, P264+P265, P271, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P332+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 117 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: Phenol, 2-cyclohexyl-Status: Active Update: 19-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21008Phenol, 2-cyclohexyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| 有害性の概要 | An irritant that may cause serious eye injury[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Skin Corr. 1B (66.7%) |
| TSCA 収載状態 | TSCA listed |
| 輸送番号（UN） | 3077 |
| 税関コード | 29071990 |
| 危険文句（R） | 36/37/38 |
| 化審法 | (4)-21 |
| 安全措置（S） | 26-36/37/39 |
用途
使用
2-Cyclohexylphenol is a reagent used in the synthesis of thyroid hormone receptor β-agonists.